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ccdc.cam.ac.uk
CCDC Cambridge
@ccdc.cam.ac.uk
1.5K followers 71 following 350 posts
The CCDC is a non-profit, charitable institution focused on the advancement & promotion of chemistry & crystallography.

Website: https://www.ccdc.cam.ac.uk/
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ccdc.cam.ac.uk
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
November 14, 2025 at 12:31 PM
ccdc.cam.ac.uk
🙌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
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November 13, 2025 at 12:23 PM
ccdc.cam.ac.uk
📊 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
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November 11, 2025 at 3:32 PM
ccdc.cam.ac.uk
⏰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
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November 10, 2025 at 4:26 PM
ccdc.cam.ac.uk
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
November 7, 2025 at 1:52 PM
Reposted by CCDC Cambridge
rcsbpdb.bsky.social
Celebrating 60 Years of Research and Education with Small Molecules with the @ccdc.cam.ac.uk
EDUCATION CORNER: Celebrating 60 Years of Research and Education with Small Molecules by CCDC
The Cambridge Crystallographic Data Centre is a global leader in structural chemistry data, software, and knowledge for materials and life sciences research and development.
cdn.rcsb.org
November 6, 2025 at 5:12 PM
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
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November 6, 2025 at 1:24 PM
ccdc.cam.ac.uk
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
Porous materials research features summary infographic showing examples of MOF visualization and analysis.
November 5, 2025 at 12:49 PM
ccdc.cam.ac.uk
❓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
Promotional graphic with a polyhedral depiction of a packed MOF structure (CSD Entry WEMBUN) with water and ethanol solvate molecules removed as well as photos of the 5 panellists.
November 4, 2025 at 1:24 PM
ccdc.cam.ac.uk
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
Results of a crystal optimization.
November 3, 2025 at 5:02 PM
ccdc.cam.ac.uk
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
October 31, 2025 at 2:35 PM
ccdc.cam.ac.uk
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
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October 30, 2025 at 5:30 PM
ccdc.cam.ac.uk
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
Promotional graphic with a 3D molecular visualization of a protein-ligand complex. On the left, there’s a ribbon model of a protein structure in grey, with a blue box highlighting a specific binding site. On the right, a zoomed-in view displays the binding site in more detail — showing a ligand molecule bound within the protein pocket.
October 29, 2025 at 2:52 PM
ccdc.cam.ac.uk
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
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October 28, 2025 at 2:28 PM
ccdc.cam.ac.uk
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
Promotional graphic with a photo of the speaker and the Mercury software logo.
October 28, 2025 at 11:34 AM
ccdc.cam.ac.uk
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
October 24, 2025 at 11:47 AM
ccdc.cam.ac.uk
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
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October 23, 2025 at 4:13 PM
ccdc.cam.ac.uk
🌟 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
Promotional graphic with a polyhedral depiction of a packed MOF structure (CSD Entry WEMBUN) with water and ethanol solvate molecules removed as well as photos of the 5 panellists.
October 22, 2025 at 1:44 PM
ccdc.cam.ac.uk
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/
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October 21, 2025 at 1:59 PM
ccdc.cam.ac.uk
🎵 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
Promotional graphic with a sound wave and ball and stick representations of CSD entries AMBACO07 and AMBACO05.
October 21, 2025 at 1:53 PM
ccdc.cam.ac.uk
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.👀
chemistryworld.com Chemistry World @chemistryworld.com · Oct 16
Julia Robinson spoke to Stuart Batten – Richard Robson's first PhD student to work on coordination polymers – and also had the pleasure of discussing the award-winning work behind this year's Nobel prize with none other than Nobel laureate Susumu Kitagawa.
How the pioneers of metal-organic frameworks won the Nobel prize
From wooden models to thousands and thousands of structures, Julia Robinson tells the story of how Richard Robson, Susumu Kitagawa and Omar Yaghi won the 2025 Nobel prize in chemistry
www.chemistryworld.com
October 17, 2025 at 3:40 PM
ccdc.cam.ac.uk
From the University of Osaka, a carbon nanoring featuring alternating anthracene and phenylene groups (@jacs.acspublications.org).

Due to ring strain, the anthracene units are bent and the molecule has a quinoidal structure.

🔗 CSD Entry ENIHES: dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday
October 17, 2025 at 11:30 AM
ccdc.cam.ac.uk
We’re pleased to welcome Prof. Armando Albert from the Department of Crystallography and Structural Biology at CSIC, who will be presenting at our upcoming Virtual Workshop on How to Use the Docking Software GOLD.

📅 4th November
⏰ 15:30 BST

Register: www.ccdc.cam.ac.uk/community/ev...
Banner for a free virtual workshop on using GOLD docking software for virtual screening simulations, hosted by CCDC on 4th November. Includes event times in GMT, EST, and CET, and a ‘Register Now’ button.
October 16, 2025 at 2:45 PM
ccdc.cam.ac.uk
💡A picture is worth a thousand words.💡

The software Mercury offers a selection of tools that help you visualize complex concepts of crystallography in crystal structures, and highlight structural features for upcoming publications.

Find out more: 🔗 ccdc-info.com/4eBeb84

#Crystallography
Promotional graphic with five circles each containing a 3D visualization of a structure produced using Free Mercury.
October 15, 2025 at 3:07 PM
ccdc.cam.ac.uk
The 6th Pharma Crystallization Summit is coming soon, and we’ll be there 🙌

It’s a fantastic opportunity to connect with drug developers and crystallization experts from both academia and the pharmaceutical industry.

📆19-21 October
📍New Jersey, USA
🔗 crystallizationsummit.com
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October 15, 2025 at 3:02 PM