The supra­molecular architectures of five azole active pharmaceutical ingredients (econazole, luliconazole, isavuconazole, voriconazole and posaconazole) with tri­thio­cyanuric acid have been characterized, with particular emphasis on their hy­dro­gen-bonding functionalities. Four-mol­ecule assemblies formed via N—H⋯N/S hy­dro­gen bonds are analyzed using QTAIM and pairwise inter­action energy calculations to elucidate their stability and energetics.

X-ray crystallography revealed that the reaction of 2-{[4-(4-bromo­phen­yl)-1H-1,2,3-triazol-1-yl]meth­yl}phthalimide with morpholine led to substitution of the phthalimide group, including migration of the substituent from N1 to N2 on the 1,2,3-triazole ring.

Single-crystal X-ray diffraction studies of Cu, Pd and Rh com­plexes with 2-(pyridin-2-yl­amino)­ethanol (L1) revealed how ligand flexibility governs coordination geometry, supra­molecular organization and crystallization behaviour. These results provide valuable structural insights for the rational design of thermo­labile ionic traps incorporating thermosensitive moieties.

A new nickel coordination polymer electrode material for hybrid supercapacitors, Ni–mba–K(Na) (where H2mba is 2-mercapto­benzoic acid), has been prepared successfully. As a hybrid capacitor electrode material, Ni–mba–K(Na) exhibits the characteristics of battery-type electrode materials but demonstrates a capacitor-level power density and cycling stability. This structure and performance have rarely been investigated.

Methods for the reproducible preparation of three hydrated solid forms of the anti­viral com­pound tecovirimat (forms I, III and V) are presented and their phase purity was verified by powder X-ray diffraction using Rietveld refinement. Two previously unknown crystal structures (forms I and V) were determined. A com­parative analysis was made of the hy­dro­gen-bonding motifs and packing architectures.

Two new vacancy-ordered formamidinium anti­mony halide triple-per­ov­skites, FA3Sb2X9 {FA = [CH(NH2)2]+; X = Br and I}, measured by single-crystal X-ray diffraction are described.

Treating the thio­amide 1-(2,6-di­methyl­phen­yl)thio­urea (DMPT) with concentrated aqueous strong acids gave three salt forms with protonation at the thio­amide S atom. Protonation causes lengthening of the C&z-dbnd;S bond and shortening of the C—N bonds in effects similar to those seen when amides are pro­ton­ated at the O atom.

In the presence of pyrazine (pyr), the self-assembly reaction of (R)-5-(1-carb­oxy­eth­oxy)isophthalic acid, (R)-H3cia, with CdII ions constructed a three-dimensional framework [Cd3{(R)-cia}2(pyr)(H2O)4] (HU32-R) with SHG activity.

Three derivatives of (tert-but­oxy­carbonyl­amino)­propyl­phospho­nate were analyzed in terms of pharmacokinetic, structural and anti­bacterial activity.

The structure of a trimetallic MOF synthesized under solvothermal conditions has been determined using 3D electron diffraction with bulk sample purity assessed by Rietveld analysis of high-resolution powder X-ray diffraction. The 3D connected structure con­tains tetra­hedral MoVI, five-coordinate CoII and six- and seven-coordinate Na, connected by benzene-1,3,5-tri­carboxyl­ate, and shows a UV–Vis spectrum consistent with the trigonal bipyramidal cobalt(II) centre.

Crystallization of 4-mer­cap­to­pyridine with cyan­uric acid under controlled illumination conditions yields three co­crys­tals and reveals how UV irradiation alters solution speciation and the resulting solid forms.

Three com­plexes were synthesized in an efficient one-pot synthesis. They show potent anti­proliferative activity combined with their great selectivity towards cancer cells.

Three novel crystal structures for bromine-substituted ferro­cen­yl chalcones are reported, as well as an in-depth structural study that includes five structures within the series of com­pounds. The effect of bromine substitution on the aromatic ring and enone connectivity of the ferro­cen­yl chalcones was evaluated over crystal structure and supra­molecular features. A Hirshfeld surface analysis is also developed.

Sodium glycolate–glycolic acid (SGGA), Na(C2H3O3)(C2H4O3), was synthesized to investigate the role of Na+ in the `A′ site of A(C2H3O3)(C2H4O3) glycolates. SGGA crystallizes in the chiral ortho­rhom­bic space group P212121, despite lacking chiral C atoms. The bonding behaviour of glycolic acid and the structural function of Na+ have been clarified, offering insights for the discovery of new minerals.

After the reaction between 2-formyl­phenyl­boronic acid and benzhydrazide, one of the two products was isolated. The reaction outcome is modulated by solvent choice; performing the reaction in water gives a benzoyl hydrazone and conducting the reaction in ethanol leads to the isolation of a dimer product. These findings are supported using a combination of X-ray crystallography and NMR and high-resolution mass spectrometry (HRMS) data.

The 2,4,6-tris­(4-tert-butyl­phen­yl)phenoxyl radical formed two solid solutions with its meth­oxy analogue. According to single-crystal X-ray analysis, the crystal structure of each solid solution is thought to be dominated by the characters of the main com­ponents.

The structural and photoluminescent properties of 1′,3′,6′,8′-tetra­methyl­spiro­[fluorene-9,9′-xanthene] were explored, emphasizing the importance of methyl groups in enhancing fluorescence. Single-crystal X-ray diffraction revealed a unique 90° crossover between the fluorene and xanthene segments.

An examination of the relationship between the solid-state features of the crystal structures of eleven 3- and 4-pyrdiyl tri­fluoro­borate organocatalysts and their solution-state reactivity is reported.

The crystal structures of two isotypical disodium salts of the antihypertensive agent valsartan were characterized using powder and single-crystal X-ray diffraction.

The supra­molecular assemblies in two benzamide-based derivatives are stabilized by inter­molecular hy­dro­gen bonding between the amide groups. Strong directional connectivity provided by hy­dro­gen bonds joins mol­ecules into one-dimensional chains. Thermal analysis allowed us to propose a mechanism for the transformations of one of the derivatives on heating, including exothermic polymerization, amide-group abstraction and partial benzene abstraction.

By recrystallization of pazufloxacinium mesylate from HCl solutions, two pazufloxacinium chlorides have been obtained and characterized by means of X-ray diffraction.

The structures of a cyclic seleno­urea ligand and two distorted tetra­hedral cobalt(II) chloride com­plexes are disclosed, along with their com­puted electronic properties and thermochemistry.

To unambiguously determine the stereochemical outcome of a highly stereospecific rearrangement of epoxides into tetra­hydro­furans, single crystals of one of the products, (2R*,3R*)-2-(2-phen­oxy­eth­yl)tetra­hydro­furan-3-yl acetate, were grown and analyzed. Based on the crystal structure data, we were able to show that the contiguous stereocenters of this mol­ecule are in a syn configuration, and we now suggest with confidence a plausible mechanism for the rearrangement reaction.

A binuclear ansa-bis­(1-aza­all­yl) lithium com­plex was prepared by treating the di­imine [(2,6-Me2C6H3)N&z-dbnd;C(Ph)CH2]2SiPh2 with lithium diiso­propyl­amide and was characterized by X-ray diffraction techniques. Density functional theory calculations were used to investigate the catalytic properties of the binuclear com­plex towards the ring-opening polymerization of ɛ-cap­ro­lac­tone and the com­plex showed good catalytic activity.

The crystal structure of a Knoevenagel-type indole derivative reveals a supra­molecular framework stabilized by N—H⋯O hy­dro­gen bonds, π–π stacking and C&z-tbnd;N⋯H inter­actions. Complementary Hirshfeld surface analysis, inter­action energy calculations and spectroscopic studies provide a com­prehensive description of its structural and electronic features.

The structures of three doubly-acyl­ated 4-amino­anti­pyrine com­pounds where the aryl substituent is varied are reported and analysed in terms of their relative conformation, inter­molecular inter­actions and overall packing. The com­pounds were crystallized using the encapsulated nanodroplet crystallization (ENaCt) protocol.

Three pyridine-based halide-bibridged polymers have been synthesized and their structures determined. The effect of the size of the halides on the crystal structures has been investigated.

The mol­ecular structures of two novel cobalt amino­diphosphine (PNP) com­plexes are reported, featuring variation in the N-atom substituent. A Cambridge Structural Database (CSD) survey, along with a noncovalent inter­action (NCI) analysis of the analogous [TMCln(PNP)2] (where TM = transition metal and n = 1 or 2) core, revealed an inverse correlation between the P—TM—P bite angles and N⋯TM contact distances.

The role of inter­molecular inter­actions in the 1:1 gallic acid–N-methyl­urea cocrystal was characterized using Hirshfeld surface analysis and energy-framework approaches. Special attention was paid to the system of O—H⋯O and N—H⋯O hy­dro­gen bonds that links the com­ponents into dimeric com­plexes. The possibility of proton transfer within this supra­molecular heterosynthon was examined using quantum-chemical calculations.

MgNi2B6 crystallizes as a new representative of the CeCr2B6 structure type. The coordination polyhedra around the Mg atoms are based on centred hexa­gonal prisms. The environment of the Ni atom is a 10-vertex polyhedron. The B atoms form an eight-membered channel along b, which is filled with Mg and Ni atoms. Electronic structure calculations show a strong B–B inter­action.

The crystal structure of the metastable form of S-ibu­pro­fen–nicotinamide cocrystals was solved from powder X-ray diffraction data and explains the main mechanisms responsible for the relative stability of the two forms of the cocrystals. This also made it possible to explain the transition mechanism between the two forms with tem­per­a­ture.

The performance of the Hirshfeld atom refinement (HAR) and transferable aspherical atom model (TAAM) approaches in crystal structure refinement and the determination of the nature of chemical bonds is com­pared for a series of quinone-like com­pounds, known for single–double bond alternation. The HAR approach is shown to adequately reproduce the bond alternation in the electron-density distribution, while the TAAM approach does not perform as well in such specific cases.

Powder diffraction is a widespread technique found in academic, forensic, industrial research and quality-control laboratories the world over. The recent article by Kabova et al. [(2025), Acta Cryst. C81, 559–569] provides step-by-step guidance on how to proceed and the software the authors use, from sample preparation and the powder diffraction measurement itself, to the verification of the final structure.

A new CoII dimer with bridging bis­(pyrid­yl)pyrazolate ligands has been structurally characterized and its high-spin nature has been verified by DFT calculations. This work provides an important insight into the correlation between the structural features and the electronic properties of related CoII dimers with an implication of their relevance to reactivity in various types of catalysis.

The investigation focuses on a terphenyl com­pound functionalized with a carboxyl­ate and a hydroxyl group, located at opposite ends of the mol­ecule. The structures of the neutral acid, along with various anionic forms of the mol­ecule, including Zn coordination polymers, are described.

This study presents the first com­prehensive crystallographic characterization of salcaprozoic acid (HNAC), the free acid form of salcaprozate sodium (SNAC), using single-crystal X-ray diffraction. A well-organized hy­dro­gen-bonding framework underpins the robust crystal packing and thermal stability of the com­pound. Complementary IR spectroscopy highlighted the impact of hy­dro­gen bonding on vibrational modes.

In the presence of 4-[4-(1H-imid­a­zol-1-yl)phen­yl]pyridine (ipp), containing imidazole and pyridine groups, the carb­oxy­lic acid ligand 2-meth­oxy­terephthalic acid (H2mta) undergoes a self-assembly reaction with CoII ions, forming a three-dimensional coordination polymer, {[Co(mta)(ipp)]·H2O}n, with four distinct helical chains and a fivefold inter­penetration feature.

Acta Crystallographica Section C Structural Chemistry

A mol­ecule of sparsentan displaying a com­plex disorder of multiple sections was modelled and inter­preted with the assistance of energy calculations.