CCDC Cambridge

Struggling to validate molecular conformations with confidence? This CSD-Based Conformations Guide shows how to use experimental crystallographic data to assess and compare molecular conformations more effectively. 📘 info.ccdc.cam.ac.uk/csdconformat... #DrugDiscovery #Crystallography

A nickel hydride cluster capable of reversibly activating both aromatic and aliphatic C−H bonds under mild conditions, is reported in @natcomms.nature.com. CSD Entry QAPCEU reveals a compact tetrahedral Ni₄ core capped by four μ₃-hydrides. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

The synthesis and isolation of a crystalline carba[1]ferrocenophane has been reported in @angewandtechemie.bsky.social. CSD entry HASCIS shows the highest angular deflection from ferrocene's coplanarity so far observed. 🔗 dx.doi.org/10.5517/ccdc.... #FeaturedStructureFriday

Insights into ammonia synthesis in a molybdenum nitride/SmI2 system. Isolation of N-methylated imide and amide analogues of the Mo complex give structural evidence for key intermediates in the catalytic pathway. 🔗 CSD Entry ZAWVIH: dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

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

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

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

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

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

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

🔬 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

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

🙌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

📣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

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

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

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

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

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

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

"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

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

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

🙌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

🌟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

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

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

🙌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

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

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

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

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

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!

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

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

📣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

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

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.

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

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

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

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

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

🙌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

🍫 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

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