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CCDC Cambridge
@ccdc.cam.ac.uk
The CCDC is a non-profit, charitable institution focused on the advancement & promotion of chemistry & crystallography.

Website: https://www.ccdc.cam.ac.uk/
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
December 19, 2025 at 3:49 PM
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.💛
December 18, 2025 at 2:14 PM
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
December 17, 2025 at 12:00 PM
📣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
December 16, 2025 at 11:38 AM
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
December 15, 2025 at 1:55 PM
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
December 12, 2025 at 4:02 PM
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
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
December 11, 2025 at 12:46 PM
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
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
December 9, 2025 at 3:30 PM
Reposted by CCDC Cambridge
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/...
December 9, 2025 at 3:12 PM
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
December 8, 2025 at 9:44 AM
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
December 5, 2025 at 11:13 AM
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!
December 4, 2025 at 2:20 PM
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
December 4, 2025 at 12:55 PM
👀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
December 3, 2025 at 11:35 AM
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
December 1, 2025 at 2:48 PM
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
November 28, 2025 at 12:53 PM
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
November 27, 2025 at 4:42 PM
🙌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
November 27, 2025 at 12:41 PM
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
November 25, 2025 at 12:25 PM
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
November 24, 2025 at 2:13 PM
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
November 21, 2025 at 2:07 PM
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.👏
November 20, 2025 at 11:23 AM
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
November 20, 2025 at 11:19 AM
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
November 19, 2025 at 4:20 PM
📣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
November 19, 2025 at 10:50 AM