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CCDC Cambridge @ccdc.cam.ac.uk · 02/10/2026

Secondary-sphere hydrogen bonding has been reported to promote catalytic nitrate reduction at iron in @natchem.nature.com. CSD entry BAWQAW, a model zinc complex, provided key evidence of the role of hydrogen bonding. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 01/10/2026

part 2: You can search with a control file that is, for example "asymmetric unit components: 1.99 3.01" which would find structures with 2 or 3 components in the asymmetric unit.

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CCDC Cambridge @ccdc.cam.ac.uk · 01/10/2026

A new update from the team: We have a CSD Python API script that allows you to search using Z'', the number of chemical components in the asymmetric unit. This is contained within the Refcodes with properties script and is available in our script repository.

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CCDC Cambridge @ccdc.cam.ac.uk · 28/08/2026

New funding opportunity for structural chemistry innovators 📢 The CCDC Innovation Fund will support early-stage companies developing novel applications of structural chemistry data, AI and machine learning. Learn more at ccdc-info.com/4qd2SdE #CompChemSky #ChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 28/08/2026

A π-conjugated molecular “π-armor” is reported in @chemrxiv.org. CSD entry HAXSAF shows a C₃-symmetric monkey-saddle geometry that serves as the key building block for a cage capable of reversible guest binding and permanent guest entrapment. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 27/08/2026

Please join us in congratulating @richcoop.bsky.social on becoming a CCDC Trustee. We are excited to benefit from his insight and experience as he joins the Board. #Crystallography#ScienceLeadership #CCDC 🔗Read about Richard and our other Trustees at lnkd.in/ecv9QEdS

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CCDC Cambridge @ccdc.cam.ac.uk · 27/08/2026

CSD-CrossMiner helps researchers identify novel lead compounds, alternative chemistries, and similar binding pockets through powerful pharmacophore-based screening across the CSD, PDB, and proprietary datasets. 📥 ccdc-info.com/4pMeSm1 #DrugDiscovery #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 25/08/2026

Discover how fragment-based approaches are helping to shape the future of drug discovery. Meet Rupesh Chikhale, Research and Applications Scientist at the CCDC, as he presents his paper on de novo ligand design using generative AI. 🔗 ccdc-info.com/3U51spC #Fragments26 #DrugDiscovery #ChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 24/08/2026

🔬 Can we predict (even control) whether a molecular salt forms a hydrate? New research in @natcomms.nature.com from Henry Holleb and team reveals that counterion charge localisation is a key factor in determining hydrate formation in molecular salts. 🔗 ccdc-info.com/4fLSANO #MaterialsScience

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CCDC Cambridge @ccdc.cam.ac.uk · 21/08/2026

Reagents that introduce strain-release bicyclobutane warheads to pharmaceutically relevant precursors are reported in @science.org. They could lead to improved selectivity and therapeutic performance for covalent inhibitors. 🔗CSD Entry YAWYAB: dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 20/08/2026

🙌Join us at the 9th Artificial Intelligence in Chemistry Symposium, organised by the Royal Society of Chemistry's CICAG and BMCS groups. The programme includes keynote talks, panel discussions, presentations, poster sessions, and networking opportunities. 🔗 ccdc-info.com/3S7O839 #ChemSky #AI

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CCDC Cambridge @ccdc.cam.ac.uk · 20/08/2026

📣Don't miss the upcoming Cambridge Cheminformatics Network Meeting on 1 September at the CCDC office. This special edition acts as a warm up event for the RSC AI in Chemistry Meeting on 2-4 September. 🔗 www.c-inf.net #Cheminformatics #DrugDiscovery #ScientificCommunity #ComputationalChemistry

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CCDC Cambridge @ccdc.cam.ac.uk · 20/08/2026

Playlists include... ✔️Symmetry operations and elements ⚛️Hydrogen bond visualisation and analysis 👍Protein–ligand docking 🔭Pharmacophore searching 🔎Surface analysis ...and many more with insights, tips, and tricks on how to visualise and analyse structures. ccdc-info.com/3LWNl20 #Crystallography

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CCDC Cambridge @ccdc.cam.ac.uk · 19/08/2026

From crystal structure to particle behaviour. Researchers from the CCDC, GSK, AstraZeneca, and Pfizer report in Powder Technology that a new large-scale analysis of ~16,000 pharmaceutical crystal structures creates a reference framework for #ParticleInformatics. 🔗 ccdc-info.com/4hxBhSe

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CCDC Cambridge @ccdc.cam.ac.uk · 19/08/2026

Join Garry O'Connor, Head of Science at the CCDC, for his talk: "The Cambridge Structural Database Meets the Manufacturing Classification System" at the the 17th PharmaSci International Conference. Register here👉 ccdc-info.com/45W80cD #PharmaInnovation #DrugDevelopment #MedicinesManufacturing

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CCDC Cambridge @ccdc.cam.ac.uk · 18/08/2026

Great science deserves the opportunity to make a difference🌟 The CCDC Innovation Fund helps to bridge the gap between breakthrough research and real-world application by supporting start-ups & spin-outs working with #StructuralChemistryData. Applications are open! ccdc-info.com/3TGBUPw

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CCDC Cambridge @ccdc.cam.ac.uk · 17/08/2026

The new programme will support early-stage ventures that apply structural chemistry data to solve important scientific challenges, with a particular focus on #AI and machine learning-enabled innovation. Drop by our #IUCr2026 booth for a chat or visit👉 ccdc-info.com/4hrZHMX #ChemistryData #ChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 14/08/2026

A new class of bridged cyclic amino(ylide) carbene (bCAYC) ligands for gold catalysis is reported by Szostak et al. in @angewandtechemie.bsky.social. CSD Entry FALSEV features an exceptionally short intramolecular Au⋯H–C(sp³) interaction. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 14/08/2026

"Many of the most innovative ideas are emerging from university laboratories and entrepreneurial scientists." That's why we've launched the CCDC Innovation Fund, helping early-stage ventures access the support they need to turn promising ideas into tangible impact👉 ccdc-info.com/4wRPRZk #IUCr2026

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CCDC Cambridge @ccdc.cam.ac.uk · 13/08/2026

In our September webinar, we'll explore how #ParticleInformatics is transforming the molecule-to-medicine journey by connecting crystallographic knowledge across traditionally separate scientific disciplines. 🔗Register here: ccdc-info.com/4fDU50J #Pharma #DrugDevelopment

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CCDC Cambridge @ccdc.cam.ac.uk · 13/08/2026

Congratulations to Gautam Desiraju on being awarded the 14th IUCr Ewald Prize at the #IUCr2026 opening ceremony 👏 Professor Gautam Desiraju is one of only a few people to have a structure in the CSD with a refcode named in his honour. Explore the CSD refcode GAUTAM here: ccdc-info.com/45p624o

Promotional graphic with photograph of Gautam receiving the prize and the GAUTAM crystal structure in the CSD.

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CCDC Cambridge @ccdc.cam.ac.uk · 12/08/2026

🙌Thank you to everyone who joined our hands-on workshop at #IUCr2026 in Calgary yesterday! We explored advanced search techniques in ConQuest and WebCSD, as well as programmatic access through the CSD Python API. 🔗 ccdc-info.com/3TIygVk #Crystallography #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 12/08/2026

🌟Launched today at #IUCr2026, the CCDC Innovation Fund. Helping early-stage ventures access the support they need to turn promising ideas into tangible impact. Drop by our booth for a chat or visit 🔗 ccdc-info.com/4wRPRZk #ChemSky #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 12/08/2026

What if your structural data could reveal your next lead compound? With CSD-CrossMiner, researchers can rapidly uncover new therapeutic opportunities through scaffold hopping, bioisostere identification, and pharmacophore-based searching. 📖 ccdc-info.com/4g4J74r #DrugDiscovery #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 11/08/2026

👍 Benefits include improved efficiency, robustness and faster time-to-market. ⛈️ Barriers to wider implementation include regulatory uncertainty, skills gaps and the need for harmonised guidance.

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CCDC Cambridge @ccdc.cam.ac.uk · 11/08/2026

A new industry survey in the International Journal of Pharmaceutics highlights the growing adoption of digital and AI-enabled tools across pharmaceutical development and manufacturing. 🔗 ccdc-info.com/4fI5tIO #PharmaInnovation #AI #DigitalTransformation #RegulatoryScience

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CCDC Cambridge @ccdc.cam.ac.uk · 07/08/2026

A cycloazulenylene reported in Angewandte Chemie 🔎 lnkd.in/dMwZcEcv Strained macrocycle links 6 azulene units into a symmetric ring revealing a tubular crystal packing motif, a narrow HOMO-LUMO gap, & strong visible-light absorption. 🔗 CSD Entry QATFEB lnkd.in/dgG26jvh #FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 06/08/2026

🙌We’re excited to be attending ISIC 2026! This year's sessions cover crystallisation fundamentals, industrial applications, sustainability, and integrated process design. 🔗 ccdc-info.com/3RIg516 #CrystalEngineering #Crystallography

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CCDC Cambridge @ccdc.cam.ac.uk · 03/08/2026

A recent study analysed 635 pairs of crystal polymorphs and found that Z’ = 1 crystal structures are slightly more likely to be energetically stable than Z’ = 2 structures, primarily due to stronger intermolecular interactions. Read more: ccdc-info.com/4x5EQn8 #CrystalStructures #ChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 31/07/2026

The crystal structure of hexafluorothioacetone has been reported in @angewandtechemie.bsky.social. The compound is a blue gas at room temperature and is prone to dimerisation, making crystallography challenging! 🔗 CSD Entry LARLEA: dx.doi.org/10.5517/ccdc.... #FeaturedStructureFriday #ChemSky

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Reposted by CCDC Cambridge

RSC-CICAG @rsc-cicag.bsky.social · 29/07/2026

Cambridge Structural Database (CSD) Updates Contribution from Ana Rita Machado, Marketing Executive at @ccdc.cam.ac.uk 👉 www.rsccicag.org/index_htm_fi...

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Reposted by CCDC Cambridge

PSDI - Physical Sciences Data Infrastructure @psdi-uk.bsky.social · 29/07/2026

Today's Collaborator Spotlight is on @ccdc.cam.ac.uk ⚡ ⭐️ The Cambridge Structural Database is part of the PSDI Subscribed Resources & Data Sources for PSDI Cross Data Search resource themes. You can access it here 👉 t.ly/qOJrY

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CCDC Cambridge @ccdc.cam.ac.uk · 29/07/2026

Last night we took full advantage of the beautiful weather and played our annual CCDC cricket match. This year we played the @rsc.org at Churchill College, University of Cambridge. A thoroughly enjoyable evening - onwards and upwards to next year!

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CCDC Cambridge @ccdc.cam.ac.uk · 29/07/2026

CSD-CrossMiner helps you to explore new scaffold possibilities without losing sight of key interactions, so you can accelerate progress and sidestep the frustration of weaker hits. 👉 Dive into the details in this free white paper: ccdc-info.com/4xnI0na #DrugDiscovery #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 24/07/2026

The first sulfur-centered conjunctive coupling of vinyl boronates is reported in @chemicalscience.rsc.org. CSD Entry SAPTIR confirms installation of a C-S bond, CF₃ group and Bpin handle in a single organoboron scaffold. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 22/07/2026

📣Last chance to register! Hear from two educators who will share how they use the CSD portfolio to engage students at every stage, from high school to PhD researchers. 🎥 👉 Register now: ccdc-info.com/4yoqnE4 #Crystallography #ChemistryEducation #iTeachChem

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CCDC Cambridge @ccdc.cam.ac.uk · 21/07/2026

Reporting in @crystengcomm.rsc.org, Olga Yu. Vassilyeva and team have developed a versatile synthetic route to hydroxyl‑functionalized 1,2,4‑triazole oligomers (mono‑, bis-, and tris‑systems) and explored their potential as uranyl chelators. 🔗 ccdc-info.com/4fJH7yX #ChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 20/07/2026

We are pleased to be a data partner in CuspAI's AI Materials Foundries initiative. 🤝 High-quality scientific data is essential for the effective application of AI in materials research.

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CCDC Cambridge @ccdc.cam.ac.uk · 17/07/2026

From @reisnerlab.bsky.social, a single-source Co-Zr precursor for scalable photocatalyst films @natchemeng.nature.com. The fabricated PC uses sunlight to convert biomass and plastic waste into H₂ and value-added chemicals. 🔗 CSD Entry SIXJIS01: dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 16/07/2026

A big thank you to all our sponsored PhD students who joined us for this year's Science Day meeting and shared their research with the CCDC community. 🙌 It was fantastic to hear about the progress made and to welcome new students to the programme: ccdc-info.com/4fiFhTG #PhDResearch #ScienceDay

ccdc-info.com

Science Day 2026: recognising student research, collaboration and scientific discovery | CCDC

Explore highlights from Science Day 2026, celebrating student research, collaboration, and scientifi

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CCDC Cambridge @ccdc.cam.ac.uk · 14/07/2026

Join thousands of scientists and educators worldwide who are shaping the future of structural science. Our monthly newsletter curates the latest updates, research news, and upcoming expert webinars and conferences—so you never miss what matters. Sign up here: ccdc-info.com/4sZwJXU #ChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 13/07/2026

Break free from limited hits and discover what’s really possible. With CSD-CrossMiner, you can identify novel scaffold alternatives that preserve key interactions, helping you move forward faster. 👉 Learn more in the white paper: ccdc-info.com/4uylsNY #DrugDiscovery #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 10/07/2026

A concise and scalable strategy for the synthesis of bridgehead-substituted [2]-ladderanes has been reported in @natchem.nature.com. 👉These ladderanes are versatile building blocks for strain-release cycloadditions. 🔗 CSD Entry GANLIV: dx.doi.org/10.5517/ccdc.... #FeaturedStructureFriday #ChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 08/07/2026

🌟👏 Thank you Bill for your outstanding efforts in sharing historic datasets that weren't published in associated scientific articles and for helping to increase the amount of crystallographic data that is shared globally.

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CCDC Cambridge @ccdc.cam.ac.uk · 08/07/2026

New @iucrjournals.bsky.social publication highlights how many crystal structures remain unpublished and shows how simple database deposition can bring them into the public domain, improving research visibility, reducing duplication, and supporting #OpenScience. 🔗 journals.iucr.org/c/issues/202...

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CCDC Cambridge @ccdc.cam.ac.uk · 07/07/2026

🙌We’re excited to sponsor the International AIC School 2026: a four-day event for PhD students and early-career researchers in crystallography. 🔗 ccdc-info.com/4gb8vpE #Crystallography #EarlyCareerResearchers #ScientificCommunity

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CCDC Cambridge @ccdc.cam.ac.uk · 07/07/2026

🍫 Celebrate #WorldChocolateDay with us! 🍫 Discover the chemistry of chocolate and investigate why chocolate can lose its snap in this video. 🔗 www.youtube.com/watch?v=N-lH... #STEM #ChemSky #iTeachChem

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CCDC Cambridge @ccdc.cam.ac.uk · 06/07/2026

Unlock new lead opportunities without the guesswork. CSD-CrossMiner empowers you to explore novel scaffold space while preserving crucial binding interactions so you can move forward faster, without the frustration of weaker hits slowing you down. 👉 ccdc-info.com/49UbizP #DrugDiscovery #ChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 03/07/2026

From @jacs.acspublications.org, borepin synthesis via borylene insertion into arenes. The reaction proceeds via ring expansion of benzene species mediated by an inverse-sandwich thorium complex. 🔗 CSD Entry XALFAW (1-phenylborepin complex): dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 02/07/2026

At the CCDC, our strength comes from our community 🙌 From the researchers who contribute to the CSD to the Trustees who guide our direction, this blog celebrates the people behind our work, along with a warm thank you to Alessia Bacchi for eight years of service. 👉 ccdc-info.com/4vM331E

Four photos showing trustees, two of which include the CSD Leader board.

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