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IUCrData

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A peer-reviewed open-access data publication from the International Union of Crystallography (IUCr). iucrdata.iucr.org/x

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IUCrData @iucrdata.iucr.org · 28/03/2026
Tom et al.: A polymorph of N′-[(4-hy­droxy­phen­yl)methyl­idene]pyridine-4-carbohydrazide #Isoniazid #CrystalStructure #HydrogenBonding ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
A polymorph of N′-[(4-hy­droxy­phen­yl)methyl­idene]pyridine-4-carbohydrazide
The crystal structure of a polymorph of N′-[(4-hy­droxy­phen­yl)methyl­idene]pyridine-4-carbohydrazide reveals a distinct supra­molecular arrangement arising from variations in inter­molecular hydrogen bonding relative to the known polymorph.
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IUCrData @iucrdata.iucr.org · 28/03/2026
Ibrahim et al.: 3-(4-Ferrocenylphen­yl)-1-(4-nitro­benz­yl)-1H-imidazol-3-ium hexa­fluorido­phosphate #CrystalStructure #ImidazoliumSalt #Ferrocenylphenyl ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
3-(4-Ferrocenylphen­yl)-1-(4-nitro­benz­yl)-1H-imidazol-3-ium hexa­fluorido­phosphate
In the title ferrocenylphenyl functionalized imidazolium salt, the 1-(4-ferrocenylphen­yl)-3-(4-nitro­benz­yl)imidazolium cation adopts a syn-periplanar arrangement, with the ferrocenylphenyl substituent tilted by 38.32 (7)° relative to the imidazolium core. In the crystal, inter­ionic C—H⋯F hydrogen bonds generate graph-set motifs R12(7) and R21(4), assembling the ions into chains that propagate along the c-axis direction.
010
IUCrData @iucrdata.iucr.org · 28/03/2026
Nagaraj and Loganathan: 2-Meth­oxy-4-[1-(4-meth­oxy­phen­yl)-4,5-diphenyl-1H-imidazol-2-yl]phenol #CrystalStructure #DebusRadziszewskiReaction #CrissCrossPackingPattern ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
2-Meth­oxy-4-[1-(4-meth­oxy­phen­yl)-4,5-diphenyl-1H-imidazol-2-yl]phenol
In the title compound, which was synthesized via a four-component Debus–Radziszewski reaction, the OH group of the vanillin substituent forms both an intra­molecular and an inter­molecular hydrogen bond, the latter generating [010] chains. The extended structure is consolidated by weak C—H⋯O and C—H⋯π inter­actions, generating a criss-cross motif.
010
IUCrData @iucrdata.iucr.org · 20/03/2026
Chen et al.: Crystal structure of Al8.77Fe0.80Ni1.20Si0.23 #CrystalStructure #HighPressure #Intermetallic ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
Crystal structure of Al8.77Fe0.80Ni1.20Si0.23
The Al8.77Fe0.80Ni1.20Si0.23 (aluminium iron nickel silicate) phase, obtained via high-pressure sinter­ing of an Al-rich prealloy (nominal composition Al78.08Fe8.65Ni8.69Si4.58), is characterized as a novel phase in the Al—Si—Ni—Fe quaternary system.
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IUCrData @iucrdata.iucr.org · 18/03/2026
Akitomi et al.: {5,15-Bis[3,5-bis­(6′-methyl-2,2′-bipyridyl-6-yl)phen­yl]-10,20-di­phenyl­porphyrin}zinc(II) 1,2-di­meth­oxy­ethane 0.296-solvate #CrystalStructure #Bipyridine #Porphyrin ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
{5,15-Bis[3,5-bis­(6′-methyl-2,2′-bipyridyl-6-yl)phen­yl]-10,20-di­phenyl­porphyrin}zinc(II) 1,2-di­meth­oxy­ethane 0.296-solvate
In the title compound, the porphyrin macrocycle is essentially planar, with the Zn atom located in the plane on an inversion centre. The bi­pyridine units are located on both sides of the porphyrin plane due to the substitution at the 3- and 5-positions of the meso-phenyl ring. One bi­pyridine moiety folds back towards the porphyrin, while the other extends away from the porphyrin.
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IUCrData @iucrdata.iucr.org · 18/03/2026
Ibrahim et al.: 1,3-Bis(4-bromo­phen­yl)-1H-imidazol-3-ium tetra­fluoro­borate #CrystalStructure #HalogenBonds #Imidazolium ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
1,3-Bis(4-bromo­phen­yl)-1H-imidazol-3-ium tetra­fluoro­borate
The crystal structure of the title imidazolium salt exhibits structure-directing, inter­molecular halogen-bonding patterns through F⋯Br and F⋯πphen­yl inter­actions via the tetra­fluoro­borate anion.
000
IUCrData @iucrdata.iucr.org · 12/03/2026
M​origuchi et al.: 4,9-Dimethyl 2,7-di-tert-butyl­pyrene-4,9-di­carboxyl­ate #CrystalStructure #PolyaromaticHydrocarbon #PyreneDicarboxylicAcid ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
4,9-Dimethyl 2,7-di-tert-butyl­pyrene-4,9-di­carboxyl­ate
The title compound crystallizes in space group Pbca with four mol­ecules in the unit cell.
000
IUCrData @iucrdata.iucr.org · 06/03/2026
Boukhemis et al.: (E)-1-(3,3′-Dimeth­oxy-4′-{[(E)-4-nitro­benzyl­idene]amino}-[1,1′-biphen­yl]-4-yl)-N-(4-nitro­phen­yl)methanimine #CrystalStructure #SchiffBase ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
(E)-1-(3,3′-Dimeth­oxy-4′-{[(E)-4-nitro­benzyl­idene]amino}-[1,1′-biphen­yl]-4-yl)-N-(4-nitro­phen­yl)methanimine
The title compound crystallizes in the monoclinic space group I2/a with one half-mol­ecule in the asymmetric unit. The structure exhibits non-planar Schiff base moieties, extended π-conjugation, and a supra­molecular framework consolidated by C—H⋯O, π–π stacking, and C—H⋯π inter­actions forming layers parallel to the (101) plane.
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IUCrData @iucrdata.iucr.org · 04/03/2026
Reuter and Reuter: On the crystal structure of tri­benzyl­tin(IV) iodide, Bz3SnI: a correction #CrystalStructure #BondLengths #DipoleDipoleInteractions ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
On the crystal structure of tri­benzyl­tin(IV) iodide, Bz3SnI: a correction
Single crystals of tri­benzyl­tin(IV) iodide, prepared from hexa­benzyl­distannoxane, Bz3SnOSnBz3, and hydro­iodic acid, have been characterized by single-crystal X-ray diffraction in order to clarify some inconsistencies in the original structure determination. In particular, the present study provides a significantly longer tin–iodide distance, which corresponds much better with those in related structural studies.
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IUCrData @iucrdata.iucr.org · 04/03/2026
Vassilyeva et al.: Di­chlorido­bis­(3-{[(pyridin-2-yl)methyl­idene]amino}­benzoic acid-κ2N,N′)cobalt(II) methanol monosolvate monohydrate #CrystalStructure #CobaltIIComplex #SchiffBaseLigand ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
Di­chlorido­bis­(3-{[(pyridin-2-yl)methyl­idene]amino}­benzoic acid-κ2N,N′)cobalt(II) methanol monosolvate monohydrate
Two chlorido and two chelating pyridinyl­imino­benzoic acid ligands coordinate a cobalt(II) centre with the carb­oxy­lic being non-coordinating.
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IUCrData @iucrdata.iucr.org · 28/02/2026
Jiajaroen et al.: Re-refinement of dineodymium tris­[sulfate­(VI)] tetra­hydrate #CrystalStructure #NeodymiumIIISulfate #Redetermination ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
Re-refinement of dineodymium tris­[sulfate­(VI)] tetra­hydrate
Re-refinement of [Nd2(SO4)3(H2O)4] led to higher precision and accuracy of the structure model, including localization of all H atoms.
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IUCrData @iucrdata.iucr.org · 25/02/2026
Song et al.: Bis{μ-1,3-bis­[dimeth­yl(pyridin-3-yl)sil­yl]propane-κ2N:N′}bis­[di­iodido­zinc(II)] from synchrotron data #CrystalStructure #MetallamacrocyclicComplex #BisDimethylsilyl3PyridinePropaneLigand ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
Bis{μ-1,3-bis­[dimeth­yl(pyridin-3-yl)sil­yl]propane-κ2N:N′}bis­[di­iodido­zinc(II)] from synchrotron data
In the title ZnII complex, the 1,3-bis­(di­methyl­silyl-3-pyridine)­propane ligands bind to two ZnII ions in a horse-shoe fashion to form a centrosymmetric dimeric 24-membered macrocycle, which further assembles into a supra­molecular structure via weak I⋯H inter­actions.
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IUCrData @iucrdata.iucr.org · 25/02/2026
Kienle et al.: [(1,2,5,6-η)-Cyclo­octa-1,5-diene]bis­(1-methyl-3-propylimidazol-2-yl­idene-κC)iridium(I) tetra­fluorido­borate #CrystalStructure #BisNHeterocyclicCarbenes #Iridium ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
[(1,2,5,6-η)-Cyclo­octa-1,5-diene]bis­(1-methyl-3-propylimidazol-2-yl­idene-κC)iridium(I) tetra­fluorido­borate
The IrI atom is coordinated by a bidentate cyclo­octa-1,5-diene (COD) ligand and two N-heterocyclic carbene ligands, leading to a distorted square-planar coordination environment.
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IUCrData @iucrdata.iucr.org · 25/02/2026
Kumar et al.: Prop-2-enyl 6-amino-5-cyano-4-(4-iso­propylphen­yl)-2-methyl-4H-pyran-3-carboxyl­ate #CrystalStructure #Pyran #HydrogenBonding ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
Prop-2-enyl 6-amino-5-cyano-4-(4-iso­propylphen­yl)-2-methyl-4H-pyran-3-carboxyl­ate
In the title compound, the 4H-pyran ring adopts a boat conformation. The dihedral angle between the phenyl and pyran rings is 87.8 (18)°. In the crystal, mol­ecules are linked by N—H⋯O and N—-H⋯N hydrogen bonds.
000
IUCrData @iucrdata.iucr.org · 14/02/2026
M​origuchi et al.: Aqua­(ethanol-κO)tris­[4,4,4-tri­fluoro-1-(4-propoxyphen­yl)butane-1,3-dionato(1−)-κ2O,O′]europium(III) #CrystalStructure #EuropiumIIIComplex #CoLigand ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
Aqua­(ethanol-κO)tris­[4,4,4-tri­fluoro-1-(4-propoxyphen­yl)butane-1,3-dionato(1−)-κ2O,O′]europium(III)
The coordination number of the central EuIII ion is 8, defined by three bidentate β-diketonato ligands, an aqua ligand and an ethanol ligand.
000
IUCrData @iucrdata.iucr.org · 14/02/2026
El-Hiti et al.: 2-(3-(4-Bromophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}-4,5-dihydro-1H-pyrazol-1-yl)-4-(4-chlorophenyl)-1,3-thiazole. Corrigendum ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
2-(3-(4-Bromophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}-4,5-dihydro-1H-pyrazol-1-yl)-4-(4-chlorophenyl)-1,3-thiazole. Corrigendum
Corrigendum to IUCrData (2018), 3, x180443.
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IUCrData @iucrdata.iucr.org · 11/02/2026
Edwards and Zheng: Orthorhombic polymorph of 4-(2,2′:6′,2′′-terpyridin-4′-yl)aniline #CrystalStructure #Aniline #Terpyridine ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
Orthorhombic polymorph of 4-(2,2′:6′,2′′-terpyridin-4′-yl)aniline
Crystallographic data for the title compound, C21H16N4, are reported herein. The compound was recrystallized from a methanol/aceto­nitrile solvent system at 298 K. It crystallizes in the Pca21 space group at 100 K and displays inter­molecular hydrogen bonding, through N—H⋯N contacts, and π–π inter­actions.
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IUCrData @iucrdata.iucr.org · 06/02/2026
M​anvizhi et al.: 2-Cyano-N′-[(1E)-1-(3,4-di­meth­oxy­phen­yl)ethylidene]acetohydrazide #Benzohydrazine #IntermolecularHydrogenBonds #HirshfeldSurfaceAnalysis ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
2-Cyano-N′-[(1E)-1-(3,4-di­meth­oxy­phen­yl)ethylidene]acetohydrazide
The mol­ecule of the title compound is nearly planar. In the crystal, the packing of mol­ecules is mainly ensured by N—H⋯O hydrogen bonds, which form R22 (8) graph-set motifs.
000
IUCrData @iucrdata.iucr.org · 06/02/2026
Schollmeyer and Detert: rac-4H,5H,6H,7H,8H,9H,10H,11H-Cyclo­deca­[d][1,2,3]selena­diazol-4-ol #CrystalStructure #Heterocycle #Selenium ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
rac-4H,5H,6H,7H,8H,9H,10H,11H-Cyclo­deca­[d][1,2,3]selena­diazol-4-ol
Mol­ecules of the title compound, C10H16N2OSe, adopt a chair conformation and are connected via hydrogen bonds into centrosymmetric dimers. C—H⋯O hydrogen bonds inter­connect the dimers.
021
IUCrData @iucrdata.iucr.org · 04/02/2026
Nagaraj and Loganathan: 1-(4-Bromo­phen­yl)-4,5-diphenyl-2-(1H-pyrrol-2-yl)-1H-imidazole #CrystalStructure #DebusRadziszewskiReaction #TetrasubstitutedImidazoles ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
1-(4-Bromo­phen­yl)-4,5-diphenyl-2-(1H-pyrrol-2-yl)-1H-imidazole
A 1,2,4,5-tetra-substituted imidazole compound containing pyrole, 4-bromo­phenyl and phenyl groups has been synthesized in a four-component Debus–Radziszewski reaction of 1,2-diketone, aromatic aldehyde, aromatic amine and ammonium acetate
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IUCrData @iucrdata.iucr.org · 30/01/2026
Bai et al.: 4-Acetamido-3-chloro­phenyl acetate #CrystalStructure #ChlorinatedAcetaminophen #HypochloritehypochlorousAcidOxidation ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
4-Acetamido-3-chloro­phenyl acetate
In the title compound, the dihedral angles between the chloro­benzene ring and the acetamide and acetate planes are 40.70 (8) and 88.07 (8)°, respectively; the acetamide and acetate planes make a dihedral angle of 51.39 (9)°. In the extended structure, the mol­ecules are linked by N—H⋯O hydrogen bonds involving the acetamide group, forming C(4) chains propagating along the [010] direction.
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IUCrData @iucrdata.iucr.org · 30/01/2026
Uppu and Fronczek: N-(3,5-Di­chloro-4-hy­droxy­phen­yl)acetamide #CrystalStructure #Acetaminophen #ChlorinatedAcetaminophen ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
N-(3,5-Di­chloro-4-hy­droxy­phen­yl)acetamide
The title compound contains three mol­ecules in the asymmetric unit linked by numerous hydrogen bonds.
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IUCrData @iucrdata.iucr.org · 28/01/2026
D​etert and Schollmeyer: 3,14-Diselena-4,5,12,13-tetra­aza­tri­cyclo­[9.3.0.02,6]tetra­deca-1(11),2(6),4,12-tetra­ene #CrystalStructure #Heterocycle #Selenium ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
3,14-Diselena-4,5,12,13-tetra­aza­tri­cyclo­[9.3.0.02,6]tetra­deca-1(11),2(6),4,12-tetra­ene
A third isomer of cyclooctenobis-1,2,3-selenadiazoles is reported. The mol­ecule is located on a twofold rotation axis and the eight-membered ring adopts a twist-chair conformation with planar heterocycles.
010
IUCrData @iucrdata.iucr.org · 21/01/2026
Kunisawa et al.: Distrontium oxalate tetra­hydroxidocuprate(II) #CrystalStructure #Inorganic #Oxalate ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
Distrontium oxalate tetra­hydroxidocuprate(II)
Sr2Cu(OH)4(C2O4) is made up from edge-sharing {SrO4(OH)4} polyhedra decorated by {Cu(OH)4} units and oxalate groups.
000
IUCrData @iucrdata.iucr.org · 17/01/2026
D​etert and Schollmeyer: 5-{4-[(1R,3S,4S)-Neomenth­yloxy]phen­yl}-1H-tetra­zole #CrystalStructure #Heterocycle #HydrogenBonds ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
5-{4-[(1R,3S,4S)-Neomenth­yloxy]phen­yl}-1H-tetra­zole
The monoclinic unit cell of the title compound contains four mol­ecules, two A and two B. In the extended structure, the two similar conformers are connected into A-ribbons and B-ribbons. Three hydrogen bonds connect the mol­ecules within the ribbons, while π–π inter­actions between the phenyl and tetra­zole moieties of different mol­ecules connect the A and B strands; the aromatic rings are nearly coplanar.
011
IUCrData @iucrdata.iucr.org · 14/01/2026
Bof de Oliveira et al.: 2,2,2-Tri­fluoro­ethyl 5-methyl-1H-pyrazole-3-carboxyl­ate #CrystalStructure #HydrogenBondedChain #Pyrazole ... #IUCr journals.iucr.org/paper?S2414314626…
journals.iucr.org
2,2,2-Tri­fluoro­ethyl 5-methyl-1H-pyrazole-3-carboxyl­ate
The title compound, which exhibits disorder over the terminal tri­fluoro­methyl and methyl entities, is close to planar with the r.m.s. deviation for the non-H/-F atoms being 0.038 Å. In the crystal, the mol­ecules are linked by N—H⋯N inter­actions into a [010] chain with a C11(3) motif.
000
IUCrData @iucrdata.iucr.org · 25/12/2025
Benabila et al.: 1-[(E)-1-(2-Carb­oxy-6-methyl­phen­yl)diazen-1-ium-2-yl]naphthalen-2-olate #AzoCompound #Naphthol #CrystalStructure ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
1-[(E)-1-(2-Carb­oxy-6-methyl­phen­yl)diazen-1-ium-2-yl]naphthalen-2-olate
The title compound crystallizes with two zwitterionic mol­ecules (A and B) in the asymmetric unit, each featuring an intra­molecular N—H⋯O hydrogen bond. In the extended structure, A + A and B + B carb­oxy­lic-acid inversion dimers linked by pairwise O—H⋯O hydrogen bonds arise, which generate R22(8) loops in each case. The dimers are linked by weak C—H⋯π and π–π stacking inter­actions.
021
IUCrData @iucrdata.iucr.org · 25/12/2025
Paul et al.: Bis(4-amino-3,5-di­chloro­pyridinium) tetra­chloridomercurate(II) #CrystalStructure #HydrogenBonding #Mercury ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Bis(4-amino-3,5-di­chloro­pyridinium) tetra­chloridomercurate(II)
In the complex anion of the title salt, the Hg2+ ion is coordinated by four Cl− ligands, forming a distorted tetra­hedral geometry. In the extended structure, the cations and anions are linked via N—H⋯Cl and C—H⋯Cl hydrogen bonds.
011
IUCrData @iucrdata.iucr.org · 25/12/2025
Benmilat et al.: Ethyl 2-cyano-2-(1,3-dithiepan-2-yl­idene)acetate #CrystalStructure #HirshfeldSurfaceAnalysis ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Ethyl 2-cyano-2-(1,3-dithiepan-2-yl­idene)acetate
In the title compound, the seven-membered 1,3-dithiepane ring adopts a distorted chair conformation. In the extended structure, inversion dimers linked by pairwise C—H⋯O hydrogen bonds generate R22(14) loops.
011
IUCrData @iucrdata.iucr.org · 25/12/2025
Koch and Schollmeyer: 4-[4-(4-Fluoro­phen­yl)-1,2-oxazol-5-yl]pyridine #CrystalStructure #Pyridine #Isoxazole ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
4-[4-(4-Fluoro­phen­yl)-1,2-oxazol-5-yl]pyridine
In the title compound, the dihedral angles between the central isoxazole ring and the 4-fluoro­phenyl and pyridine rings are 37.51 (10) and 12.11 (15)°, respectively.
011
IUCrData @iucrdata.iucr.org · 25/12/2025
Hosten and Betz: 2-Methyl-N-[(E)-4-nitro­ben­zyl­i­dene]pro­pan-2-am­ine #CrystalStructure #RotationalDisorder #MirrorSymmetry ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
2-Methyl-N-[(E)-4-nitro­ben­zyl­i­dene]pro­pan-2-am­ine
In this Schiff base derived from tert-butyl­amine and para-nitro­benzaldehyde, C—H⋯O contacts connect the mol­ecules into chains along the b-axis direction.
011
IUCrData @iucrdata.iucr.org · 25/12/2025
Schollmeyer and Detert: (3Z)-Tri­cyclo­[6.3.3.01,8]tetra­dec-3-ene-10,13-dione #CrystalStructure #Propellane #Diquinane ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
(3Z)-Tri­cyclo­[6.3.3.01,8]tetra­dec-3-ene-10,13-dione
The title compound features a diquinane being annulated to a cyclo­octene in twist-boat-chair conformation. In the crystal, hydrogen bonds connect the mol­ecules into centrosymmetric dimers, which are further connected into chains.
011
IUCrData @iucrdata.iucr.org · 17/12/2025
D​iGrandi et al.: (4aR*,10bR*)-8,10-Dimeth­oxy-5-[(4-nitro­phen­yl)sulfon­yl]-3,4,4a,5,6,10b-hexa­hydro­phenanthridine #CrystalStructure #Pancratistatin #CHOInteractions ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
(4aR*,10bR*)-8,10-Dimeth­oxy-5-[(4-nitro­phen­yl)sulfon­yl]-3,4,4a,5,6,10b-hexa­hydro­phenanthridine
The title compound, C21H22N2O6S, which was obtained during a study directed to the synthesis of the anti-cancer natural product, pancratistatin, crystallizes with two independent mol­ecules in the asymmetric unit with similar but not identical shapes. The crystal structure confirms the expected mol­ecular structure of the compound.
011
IUCrData @iucrdata.iucr.org · 12/12/2025
Kantelis et al.: Synchrotron powder X-ray diffraction of a refractory high entropy alloy, Mo0.20Nb0.21Ta0.19V0.20W0.20 #PowderDiffraction #SolidSolution #HighEntropyAlloy ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Synchrotron powder X-ray diffraction of a refractory high entropy alloy, Mo0.20Nb0.21Ta0.19V0.20W0.20
The refractory high-entropy alloy Mo0.20Nb0.21Ta0.19V0.20W0.20 crystallizes in a tungsten-type structure with all elements located on a single crystallographic site.
032
IUCrData @iucrdata.iucr.org · 10/12/2025
Bof de Oliveira et al.: (3E)-1,1,1-Tri­chloro-4-meth­oxy-4-phenyl­but-3-en-2-one #CrystalStructure #AlkenesIsomerism #MethoxyvinylKetone ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
(3E)-1,1,1-Tri­chloro-4-meth­oxy-4-phenyl­but-3-en-2-one
The crystal structure and Hirshfeld analysis of the title compound is reported. The E isomer of the central alkene entity was unequivocally determined, in which weak intra­molecular inter­actions between the ketone and the phenyl groups are suggested. In addition, the mol­ecules are connected by weak inter­molecular Cl⋯O inter­actions along [100].
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IUCrData @iucrdata.iucr.org · 29/11/2025
Van Rooyen et al.: l-Valine ethyl ester hydro­chloride #CrystalStructure #AminoAcid #ProtectingGroup ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
l-Valine ethyl ester hydro­chloride
The title compound is the hydro­chloride salt of the ethyl ester of l-valine. Inter­molecular inter­actions connect the entities of the asymmetric unit into sheets lying parallel the the bc plane.
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IUCrData @iucrdata.iucr.org · 29/11/2025
Boulkedid et al.: catena-Poly[[[pentaaquadysprosium(III)]-μ-5-az­an­ium­ylisophthalato] dichloride monohydrate] #CrystalStructure #DysprosiumIII #AminoisophtalicAcid ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
catena-Poly[[[pentaaquadysprosium(III)]-μ-5-az­an­ium­ylisophthalato] dichloride monohydrate]
The title compound contains zigzag polymeric chains built up from nine-coordinated DyIII centers and bridging 5-az­an­ium­yl­isophthalate ligands.
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IUCrData @iucrdata.iucr.org · 29/11/2025
Hosten and Betz: 2-(4-Chloro­phen­yl)-1,3-dioxane – localization of hydrogen atoms #CrystalStructure #CHOContacts ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
2-(4-Chloro­phen­yl)-1,3-dioxane – localization of hydrogen atoms
The title compound is the acetal of 4-chloro­benzaldehyde and 1,3-propane­diol. In the crystal, weak C—H⋯O contacts connect the mol­ecules to centrosymmetric dimers.
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IUCrData @iucrdata.iucr.org · 29/11/2025
Schollmeyer et al.: 1-(4-Methyl­benzene­sulfon­yl)-1-phenyl-1H,2H-cyclo­buta[c]quinoline #CrystalStructure #HydrogenBridge #Heterocycle ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
1-(4-Methyl­benzene­sulfon­yl)-1-phenyl-1H,2H-cyclo­buta[c]quinoline
The title compound forms strands along the b-axis direction via hydrogen bonds from the tolyl group to the sulfonyl oxygen atoms. The tricyclic framework is almost planar and the two six-membered aromatic substituents are nearly coparallel.
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IUCrData @iucrdata.iucr.org · 22/11/2025
Rakovský et al.: Bis{2-[bis­(2-hy­droxy­eth­yl)amino]­acetato}­zinc(II) monohydrate #CrystalStructure #Bicine #ZincII ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Bis{2-[bis­(2-hy­droxy­eth­yl)amino]­acetato}­zinc(II) monohydrate
The ZnII atom in the title compound has distorted octa­hedral N2O4 coordination geometry. The inter­molecular inter­actions in the crystal structure consist of O–H⋯O and weak C–H⋯O hydrogen bonds.
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IUCrData @iucrdata.iucr.org · 22/11/2025
Liang et al.: Al48.18Cr22.78Fe4.04Si3 #CrystalStructure #HighPressureSintering #Intermetallic ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Al48.18Cr22.78Fe4.04Si3
The title quaternary inter­metallic material is a new γ-brass obtained using a high-pressure sinter­ing process.
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IUCrData @iucrdata.iucr.org · 19/11/2025
Bazié et al.: 2-Oxo-2H-chromen-7-yl 2,2-di­methyl­propionate #CrystalStructure #Coumarin #HirshfeldSurfaceAnalysis ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
2-Oxo-2H-chromen-7-yl 2,2-di­methyl­propionate
In the title compound, the dihedral angle between the 2H-chromen-2-one moiety and the C—CO2 ester grouping is 54.30 (5)°. In the crystal, the mol­ecules are linked by C—H⋯O hydrogen bonds forming C(6) [100] chains.
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IUCrData @iucrdata.iucr.org · 15/11/2025
M​uller et al.: Cetylpyridinium bromide monohydrate: localization of H atoms #CrystalStructure #CHBrContacts #CHOContacts ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Cetylpyridinium bromide monohydrate: localization of H atoms
The title compound, C21H38N+·Br−·H2O, is the bromide salt of a quarternary pyridinium cation bearing a hexa­decyl chain on the nitro­gen atom. One mol­ecule of solvent water is present in the asymmetric unit. Classical hydrogen bonds of the O—H⋯Br type are observed next to C—H⋯Br and C—H⋯O contacts that connect the entities of the title compound to sheets parallel to the ab plane.
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IUCrData @iucrdata.iucr.org · 12/11/2025
William T. A. Harrison: Piperazin-1-ium tri­aqua­di­bromido­sodium #CrystalStructure #ComplexIon #Sodium ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Piperazin-1-ium tri­aqua­di­bromido­sodium
In the title compound, the complete organic cation, which adopts a typical chair conformation, is generated by crystallographic inversion symmetry and one of the N-bonded H atoms is half occupied. The sodium ion (site symmetry m) at the centre of the complex anion adopts a distorted trigonal–bipyramidal coordination geometry with the water mol­ecules in the equatorial sites and the bromide ions in the axial sites. In the extended structure, O—H⋯Br hydrogen bonds generate a porous ‘honeycomb' three-dimensional network of complex anions encapsulating [010] channels occupied by the cations.
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IUCrData @iucrdata.iucr.org · 12/11/2025
Khan et al.: Bis[N′-(2-methyl­propyl­idene)-4-(prop-2-en-1-yloxy)benzohydrazidato-κ2N′,O]nickel(II) #CrystalStructure #NickelIIComplex #AroylhydrazoneLigand ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Bis[N′-(2-methyl­propyl­idene)-4-(prop-2-en-1-yloxy)benzohydrazidato-κ2N′,O]nickel(II)
In the bis-chelated mononuclear nickel(II) title complex with benzohydrazide ligands bearing an all­yloxy group, the nickel(II) atom exhibits a slightly distorted square-planar coordination environment with the metal located on a crystallographic center of symmetry that induces a trans configuration of the N,O chelating ligands..
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IUCrData @iucrdata.iucr.org · 12/11/2025
Ndima et al.: Triclinic polymorph of 1-hy­droxy­cyclo­hexa­necarb­oxy­lic acid #CrystalStructure #Polymorph ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Triclinic polymorph of 1-hy­droxy­cyclo­hexa­necarb­oxy­lic acid
The title compound is a derivative of cyclo­hexa­necarb­oxy­lic acid bearing a hydroxyl group in its α-position and is a polymorph of the previously reported monoclinic form.
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IUCrData @iucrdata.iucr.org · 07/11/2025
Angel-Nieto et al.: N,N′-Bis[tris­(hy­droxy­meth­yl)meth­yl]propane-1,3-di­amine (bis-tris propane) #CrystalStructure #SupramolecularStructure #HydrogenBonds ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
N,N′-Bis[tris­(hy­droxy­meth­yl)meth­yl]propane-1,3-di­amine (bis-tris propane)
The crystal structure of a reagent frequently used for the preparation of buffer solutions is reported, showing that the mol­ecule lies on a crystallographic mirror plane, and has a bent conformation.
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IUCrData @iucrdata.iucr.org · 07/11/2025
Grobbelaar et al.: Methyl 4,6-O-benzyl­idene-α-d-gluco­pyran­oside monohydrate #Glucopyranose #CrystalStructure #HydrogenBonds ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
Methyl 4,6-O-benzyl­idene-α-d-gluco­pyran­oside monohydrate
The title compound is a hydrated, partially protected derivative of d-gluco­pyran­ose. Inter­molecular inter­actions connect the entities of the asymmetric unit to a three-dimensional network.
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IUCrData @iucrdata.iucr.org · 07/11/2025
Elgemeie et al.: (E)-2,4-Di­amino-5-{7-[(4-chloro­phen­yl)diazen­yl]-3,3-dimethyl-1-oxo-2,3,4,9-tetra­hydro-1H-xanthen-9-yl}-6-oxo-1,6-di­hydro­pyridine-3-carbo­nitrile di­methyl­formamide disolvate #HydrogenBond ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
(E)-2,4-Di­amino-5-{7-[(4-chloro­phen­yl)diazen­yl]-3,3-dimethyl-1-oxo-2,3,4,9-tetra­hydro-1H-xanthen-9-yl}-6-oxo-1,6-di­hydro­pyridine-3-carbo­nitrile di­methyl­formamide disolvate
In the title compound, much of the mol­ecule (excluding the pyridinic ring) is approximately planar. In the extended structure, various hydrogen bonds combine to form a layer structure parallel to (111).
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IUCrData @iucrdata.iucr.org · 01/11/2025
Yamamura et al.: 4,4′-(Acridine-2,7-di­yl)bis­(2-methyl­but-3-yn-2-ol) #Acridine #Stacking #HydrogenBond ... #IUCr journals.iucr.org/paper?S2414314625…
journals.iucr.org
4,4′-(Acridine-2,7-di­yl)bis­(2-methyl­but-3-yn-2-ol)
The title acridine derivative, which has two 2-methyl­but-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methyl­but-3-yn-2-ol moieties form inter­molecular hydrogen bonds.
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