📣Join this webinar to learn about three scripts first developed within the Crystal Form Consortium (CFC): ✔️High Z′ Hydrogen Bond Propensity ✔️Interaction Analysis ✔️Void Network Register now: ccdc-info.com/3MUAEVw #ParticleInformatics #Pharmaceuticals #CrystalEngineering

Happy New Year! Did you celebrate with fireworks? Our first #FeaturedStructureFriday of the year is potassium hydrogen terephthalate, an additive used in fireworks to create a whistling effect. www.ccdc.cam.ac.uk/services/str....

📢 One less molecular mystery - the crystal structure of diacetylene is solved, published in @iucrj.iucr.org today! Fantastic work by Larissa, and also I think will be the first structure deposit in @ccdc.cam.ac.uk from wombat! Read the OA paper here journals.iucr.org/m/issues/202...

Season’s Greetings from the CCDC! This week, we’re featuring the terpene alpha-pinene, one of the molecules responsible for the classic aroma of Christmas trees. 🔗 CSD Entry ACIFEX: dx.doi.org/10.5517/cc5x... #FeaturedStructureFriday #ChemSky

The holiday season is here, and we wish you all a wonderful time! The CCDC staff will be taking some time off over the next few weeks. Response times may be longer than usual, but please be patient, we’ll get back to you as quickly as possible. Thank you for being part of our community.💛

Understand protein-peptide interactions by molecular docking with GOLD 🌟 ✔️Summary of GOLD for pose prediction and virtual screening ✔️Peptide docking methods and recommended scoring functions 🔗 ccdc-info.com/4oZ3nWh #CompChemSky

📣A shout-out to the amazing organizers of recent events! Thank you for inviting us to join your meetings, creating fantastic opportunities for students and early-career researchers to explore the CSD and share their discoveries. 👉 Our upcoming events: ccdc-info.com/3MCm5pq #ChemSky

Learn how to compare coordination polymers and examine porosity in #MOFs in this self-guided workshop. 📖 Find step by step instructions and examples. 🔗 ccdc-info.com/4puNBDD More self-guided workshops can be found here 👉 ccdc-info.com/4atBSkr #CompChemSky

The synthesis of a semitubular molecule comprising two [8]circulene moieties has been reported in @jacs.acspublications.org. CSD entry UTIJUG exhibits an excellent match to the substructure of Schwarzite P192. 🔗 dx.doi.org/10.5517/ccdc.... #FeaturedStructureFriday #CompChemSky

Have you got your #CSDPacked yet? 👀 See your top collaborators, how many space groups you've hit, your heaviest element, and more in your own personalized report for 2025. #Crystallography #Chemistry #CompChemSky

Day 2 of #CSDPacked 🙌 Are you Team Organic, Metal or Hybrid? What is your colour vibe? Join in the fun and get a personalized report of your published crystal structures from Oct24-Oct25. This week only! #ChemSky #CompChemSky #Crystallography

Join the @ccdc.cam.ac.uk at IUCr2026 for hands-on training and expert tips! Learn how to search, visualise, and analyse crystallographic data with confidence using the Cambridge Structural Database (CSD). 👉Details: event.fourwaves.com/...

It's the most wonderful time of the year — #CSDPacked is here! New for 2025 to celebrate 60 years of the CSD.🎉 Get a personalized summary of your published crystal structures from Oct24-Oct25. Just ask us "What's my #CSDPacked @ccdc.cam.ac.uk?" and tell us your publishing name. #MoveOverSpotify

A novel photocycloaddition enabled by a Ga(I)/Ga(III) redox cycle under visible light is reported in @jacs.acspublications.org. CSD Entry XUXSOC demonstrates a seven-membered Ga-heterocycle where two isocyanide units are inserted into Ga–C bonds. 🔗 ccdc-info.com/44G1SVK #FeaturedStructureFriday

Introducing #CSDPacked 🎉 New for 2025, marking 60 years of the CCDC & CSD. All next week you are able to get a personalized summary of your published crystal structures from Oct24-Oct25. 👀This is the #CSDPacked for CCDC's Research and Applications Scientist, Pablo, as a sneak peek before Monday!

The new interaction networks functionality uses intermolecular interactions to construct Periodic Bond Chains (PBCs). Use to explain the relationship between crystal structure and crystal growth or to aid the interpretation of other properties of a crystal structure. 🔗 ccdc-info.com/4poiadO

👀This study uses data from the CSD and explores: ✔️How ring size, substituents, and fused rings influence stacking ✔️Quantum chemical insights into interaction energies ✔️Why these subtle forces matter for molecular recognition and crystal engineering 👉 ccdc-info.com/3XmE2KQ

New data fields for Cambridge Structural Database (CSD) entries are now available, including: ✔️Wavelength 👍Resolution 🔭Flack parameter ⚛️Data availability indicators Learn more about the new release here🔗 ccdc-info.com/4pgNmeU #CompChemSky

The synthesis and characterisation of plumbynes (@jacs.acspublications.org). This structure features multiple bonds between C and Pb, with several different resonance forms contributing to the overall configuration. 🔗 CSD Entry OQOXIF: dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

The new PXRD optimize functionality enables the use of AutoFIDEL within the Mercury GUI to optimize a crystal structure against an experimental powder pattern. Use with routinely collected PXRD data in combination with CSP data to rapidly identify #CrystalStructures. 🔗 ccdc-info.com/3LQPnjI

🙌We're excited to join the Formulation 4.0 - Putting Digital into Formulation meeting organized by the @rsc.org Formulation Science & Technology Group! We’ll explore how digital tools and Industry 4.0 are transforming formulation science. Find out more and register: ccdc-info.com/4piBb1m #ChemSky

Learn how to select atoms using SMARTS in Mercury by watching this 2-minute video. You’ll learn how to: ✔️Open Mercury and load a structure ✔️Select a substructure using SMARTS ✔️Specify the stereochemical configuration 📽️Watch here: www.youtube.com/watch?v=LyWv... #Crystallography #CompChemSky

Out now! CSD 6.01 contains 1,413,222 entries (1,374,731 structures), with 46% organic and 54% metal-organic structures. ➕Plus new fields including Wavelength, Resolution, Flack Parameter, and Data Availability. 🔗 ccdc-info.com/4r4jnZs #Crystallography #CompChemSky

Isomerisation of [Ag(eta-5-B11H11)2]3− to [Ag(eta-2-B11H11)2]3− in the solid state upon cooling has been reported in @angewandtechemie.bsky.social. The transformation shows signs of Ag(V)-Ag(I) redox processes. 🔗 CSD Entry UROFAM: dx.doi.org/10.5517/ccdc.... #FeaturedStructureFriday #CompChemSky

During the recent @psdi-uk.bsky.social Showcase, a live artist set to work to capture the day. Here is the result - an illustration that highlights the talks, discussions and ideas that shaped the event, and celebrates the collaboration driving innovation across the physical sciences.👏

Find key interactions during early-phase #DrugDiscovery🌟 "Ensemble Hotspot Maps”, powered by the CSD, offer an automated and quantitative method for informing the design of compound selectivity across protein families. Read the white paper to learn more 🔗 ccdc-info.com/4mRg9VV

We are delighted to be a partner from day 1 with the HelixAI life science AI platform, embedding GOLD in agentic research pipelines, enabling wider adoption across multidisciplinary teams. 🔗 ccdc-info.com/48kqUfk #DrugDiscovery #DrugDesign

📣Get ready to celebrate 60 years of the CSD with us in #CSDPacked, new for 2025! From 8–12 December, tag us and share your publishing name to receive your #CSDPacked report. Keep your eyes peeled for more information, coming soon👀 🔗 www.ccdc.cam.ac.uk/community/csd-leaderboard/ #Crystallography

📣This week! Have a question relating to #MOFs and their use in creating real-world solutions? Our panel will highlight both the breakthroughs and the practical challenges of integrating MOFs into commercial systems, however there will be plenty of time for your questions too. 👉 bit.ly/47WNZTV

The first-ever crystalline, monomeric diboryl diazene is reported in @jacs.acspublications.org. CSD Entry UNEWOD reveals a remarkably linear B–N–N–B skeleton and an exceptionally short N=N bond, signatures of a cumulenic BN=N=B framework. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

🙌We're excited to join the 1st @rsc.org Protein and Peptide Science Group Conference this Dec at @uniofnottingham.bsky.social! Diana Kondinskaia, CCDC Research and Applications Scientist, will present her poster: “Can cavity prediction algorithms help in docking experiments?" ccdc-info.com/47lZDYp

📊 Using thousands of structures from the Cambridge Structural Database (CSD), researchers have built ELECTRUM — a 2D fingerprint for transition-metal complexes that predicts coordination & oxidation states with high accuracy. 🔗 ccdc-info.com/43OFnxr #Chemistry #MaterialsScience #Data

⏰This Thursday! Crystallographers and Solid Form Scientists, sign up for this week's webinar to get an overview and demonstration of the new functionality for optimizing crystal structures in Mercury. 🔗 attendee.gotowebinar.com/register/847... #ForceFields #Crystallography

From the UIUC, three coordinate mononuclear palladium(i) halide complexes (@jacs.acspublications.org). Rarely isolated, these structures are proposed as critical intermediates in photochemical Pd chemistry. 🔗 CSD Entry EQOLOP: dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday #CompChemSky

Celebrating 60 Years of Research and Education with Small Molecules with the @ccdc.cam.ac.uk

🤔There are only a handful of commercial MOF products, yet over 100,000 known MOF structures... So what factors are stopping MOFs from reaching their full potential? Read the blog🔗 ccdc-info.com/3WS2PWI #MOFs #FunctionalMaterials

Working with #MOFs? Are you aware of our porous materials research features? 👀 Simulate powder patterns and modify them for multiple wavelengths, calculate void space and solvate volume, use the Pore Analyser tool, and much more! 🔗 ccdc-info.com/4gXHlkB

❓What are the current biggest challenges to bringing MOF-based technologies to market? This is just one of the questions that will be asked to our panel of #MOF experts from industry and academia in the upcoming Frontiers in MOFs webinar. 👉 attendee.gotowebinar.com/register/482... #CompChemSky

You can now geometry optimize crystal and molecular structures using a range of force fields. Join our webinar on November 13th to see a live demo of the Crystal Optimiser and the Molecule Optimiser in action. 🔗 Read the blog: lnkd.in/ewH8Ghbk 👀Register for the webinar: lnkd.in/ehB45sFg

The first crystalline Bi(II) radical anion has been reported by @joshabbenseth.bsky.social and co-workers in Angewandte Chemie. Spectroscopic analysis revealed localization of the unpaired electron at the bismuth centre. 🔗 CSD Entry OPESOV: dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

In this work, the CCDC’s protein-ligand docking software, GOLD, was used to perform docking studies on selective ligands for a receptor involved in glutamate regulation, revealing the binding mode of the inhibitor XAP044. Learn more 🔗 ccdc-info.com/47qsDhF #DrugDiscovery #CompChemSky

Find key interactions during early-phase #DrugDiscovery🌟 "Ensemble Hotspot Maps”, powered by the CSD, offer an automated and quantitative method for informing the design of compound selectivity across protein families. Read the white paper to learn more 🔗 ccdc-info.com/47zJheV

This Crystal Growth & Design @pubs.acs.org article presents an altered method for molecular crystal structure prediction. By adapting a structural similarity kernel, the authors show better interpretability and lattice energy predictions. 📄 doi.org/10.1021/acs.... 💎 #CrystalStructurePrediction

Learn how to optimise and calculate lattice energies of crystal structures, as well as CSD-derived scores of molecular geometries extracted from crystal structures, in this upcoming webinar. 📅Thursday, 13th November 15:00 (GMT)/ 10:00 (EST) 🔗 attendee.gotowebinar.com/register/847... #CompChemSky

A novel carborane-based 2D #MOF that exhibits exceptional C₂H₂/CO₂ separation performance is reported in @pubs.acs.org. CSD Entry MUTCIR features a unique wavy sql layer with pores precisely tuned for C₂H₂ adsorption. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday #CompChemSky

Want to learn more about how to use our tools? Check out our YouTube video playlists for step-by-step support. ➡️ www.ccdc.cam.ac.uk/community/training-and-learning/ccdc-videos If there is anything else you would like to see in these videos, please let us know. 💭 #Crystallography #CompChemSky

🌟 MOF Expert Panel Confirmed 🌟 Join our expert panel from both academia and industry for an inside look at the tools, trends, and collaborations shaping the future of #MOFs. 👉 attendee.gotowebinar.com/register/482... #ChemSky #PorousMaterials #FunctionalMaterials

Senior medicinal chemist group leader, Gilles Ouvry of NRG Therapeutics, uses the CSD and CCDC software as a source of inspiration for #DrugDesign.💡 Learn more about how to search, visualize, and analyse known small molecules 👉 www.ccdc.cam.ac.uk/solutions/by-use-case/search-known-small-molecules/

🎵 Sound-controlled crystals? In a recent Chemical Communications publication, researchers have discovered that low-frequency audible sound can steer which polymorphs form during crystallisation. A game-changer for #Pharma & #MaterialsScience! 👉 pubs.rsc.org/en/content/a... #Crystallography

Fresh on the heels of last week's announcement of the Nobel Prize in Chemistry 2025, check out this article! Don't miss the visual representations of how the number of #MOFs deposited in the CSD has evolved, as well as the number of MOFs deposited in the CSD by each of the Nobel laureates.👀