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ccdc.cam.ac.uk
CCDC Cambridge
@ccdc.cam.ac.uk
1.5K followers 74 following 410 posts
The CCDC is a non-profit, charitable institution focused on the advancement & promotion of chemistry & crystallography.

Website: https://www.ccdc.cam.ac.uk/
Posts Replies Media Videos
ccdc.cam.ac.uk
In this new video, you can learn how to:

💪Compare Powder X-ray Diffraction patterns in Mercury.
🔎Load a reference pattern and identify potential structure matches visually and by the similarity score.
✔️Optimize the simulated PXRD pattern to fit the reference data.

🔗 ccdc-info.com/4t75LxE
How to: Match and Optimise PXRD Patterns in Mercury
Enjoy the videos and music you love, upload original content, and share it all with friends, family, and the world on YouTube.
ccdc-info.com
February 5, 2026 at 5:31 PM
ccdc.cam.ac.uk
📢 Don’t miss the IUCr2026, LLC abstract deadline on 15 February!

Then join our training team for Workshop 13 – Mastering the CSD: Search, Visualise and Analyse with Confidence on 11 August.

🔗 ccdc-info.com/4qUpS0o

We can’t wait to meet you there!

#Collaboration #Crystallography #IUCr2026
Promotional graphic with a laptop screen showing CCDC tools and a photo of a workshop room.
February 5, 2026 at 2:39 PM
ccdc.cam.ac.uk
Reported in @natchem.nature.com, the use of cubene and 1,7-quadricyclene in synthesis.

By exploiting hyperpyramidalized, strained bonds, the Garg group builds unique scaffolds like this one elucidated by MicroED electron diffraction.

CSD Entry EXEZEQ: ccdc-info.com/4c1Z1Lj
#FeaturedStructureFriday
January 30, 2026 at 4:07 PM
ccdc.cam.ac.uk
⚡Join us for a Flash Training session on using Mercury to visualize and analyse metal–organic frameworks (MOFs). It will be streamed live on YouTube and will be less than 25 minutes in length.

You can register ahead or simply join the live stream on YouTube on the day.

🔗 ccdc-info.com/4q4HBBa
Promotional graphic with a laptop featuring the Mercury platform on screen showing a MOF structure.
January 29, 2026 at 1:19 PM
ccdc.cam.ac.uk
By analysing tetraphenyl adamantane structures in the CSD, S. Maeda et al. from Toho University, identified clear design rules for forming a unique one‑dimensional “saddle‑stacking” arrangement with continuous empty channels.

🔗 ccdc-info.com/4r9iaj0

#Crystallography #CompChemSky
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January 23, 2026 at 4:24 PM
ccdc.cam.ac.uk
Expanded boraporphyrinoids with redox switchable magnetic (anti)aromaticity and strong near-infrared absorption have been reported in @jacs.acspublications.org.

Antiaromatic CSD Entry IWANUT becomes aromatic upon twofold reduction.

🔗 dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday #ChemSky
January 23, 2026 at 4:15 PM
ccdc.cam.ac.uk
⌛Last chance to register for our upcoming webinar!

Discover new ways to analyse structures and predict interactions. Join us today at 16:00 (GMT) / 11:00 (EST).

Register here: register.gotowebinar.com/register/490...

#Pharma #Crystallography #CompChemSky
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January 22, 2026 at 1:43 PM
Reposted by CCDC Cambridge
crystallography.org.uk
If you haven't yet submitted an abstract to the BCA Spring Meeting (Leeds, 30th March - 1st April), don't worry - the deadline has just been extended until the 28th January!

tinyurl.com/BCASpring2026
BCA 2026
tinyurl.com
January 21, 2026 at 9:11 AM
ccdc.cam.ac.uk
📢New video!
Watch to find out how to:

💪Compare Powder X-ray Diffraction patterns.
🔎Load a reference pattern and identify potential structure matches visually, and by the similarity score.
✔️Optimize the simulated PXRD pattern to fit the reference data.

🔗 ccdc-info.com/4r0nrci

#CompChemSky
Promotional graphic with a computer screen showing a graph of PXRD results.
January 20, 2026 at 12:14 PM
Reposted by CCDC Cambridge
standrewsxray.bsky.social
Nominations are open for this year's BCA-CCG @ccdc.cam.ac.uk Chemical Crystallography Prize for Younger Scientists. They close at the end of the month!
For more information, see ccg-bca.github.io/ccgprize/
Please spread the word! @escg-bca.bsky.social @crystallography.org.uk
January 19, 2026 at 6:16 PM
ccdc.cam.ac.uk
A new nonalternant buckybowl embeds an azulene unit into a curved π-system with a rare 5/7 ring topology. Reported in Chemistry - a European Journal.

CSD Entry ISEWUC reveals a shallow, dynamic bowl with unique packing and strong fullerene affinity.
🔗 ccdc-info.com/4pI6aUs
#FeaturedStructureFriday
January 16, 2026 at 1:55 PM
ccdc.cam.ac.uk
Changes in temp, pressure, or composition—especially via compositional polymorphism in solid solutions—can shift thermodynamic landscapes & make metastable forms the most stable.

T–X phase diagrams in Cryst. Growth Des. show how composition reshapes polymorphic stability 👉 ccdc-info.com/45lrxU2
Compositional Polymorphism through Crystalline Solid Solutions and Its Interpretation for Thermodynamic Stability
The thermodynamic stability of polymorphs of a molecular compound can vary with changes in temperature, pressure and composition. Compositional polymorphism occurs when a polymorphic compound incorpor...
ccdc-info.com
January 15, 2026 at 3:49 PM
ccdc.cam.ac.uk
📣Explore how federated learning and secure data sharing can improve pharma manufacturing efficiency.

👉A data-driven approach to boosting productivity & model development, using the CCDC web platform to enable collaboration while protecting proprietary data.

🔗Sign up: ccdc-info.com/49TjEYy
#ChemSky
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January 14, 2026 at 4:17 PM
ccdc.cam.ac.uk
Just published in Structural Chemistry, CCDC scientists have benchmarked general-purpose force fields that have been recently implemented in CCDC software suites.

🔗 ccdc-info.com/4aXuvBW

#Chemistry #Crystallography
Promotional graphic with a publication figure of the overlay of unoptimised (white) and optimised (red) molecules for DATNBZ01 (left) and LEZJAB01 (right), showing the rotation of nitro groups and the loss of intramolecular hydrogen bonds, respectively, when the molecular geometry is optimised.
January 13, 2026 at 5:09 PM
Reposted by CCDC Cambridge
rsc-cicag.bsky.social
The new issue of Distillate is out now! Read it here: www.rsccicag.org/index_htm_fi...
January 8, 2026 at 12:42 PM
ccdc.cam.ac.uk
Reported in @chemicalscience.rsc.org ultrastiff crystals of mucic acid.

Inspired by previous reports of high density, this work reveals a high Young’s modulus and hardness due to the extensive hydrogen bonding network.

🔗 CSD Entry BIVTUV02: dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday
January 9, 2026 at 2:43 PM
ccdc.cam.ac.uk
This study benchmarks how well current computational methods predict different polymorphs of the drug sulfamerazine, highlighting why closely related polymorphs are especially hard to model, and how predictions can be improved.✔️

🔗 ccdc-info.com/4slabke

#CrystalStructures #CSP
Promotional graphic with the abstract schematic of the BEST-CSP study.
January 7, 2026 at 1:38 PM
ccdc.cam.ac.uk
📣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
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January 6, 2026 at 10:57 AM
ccdc.cam.ac.uk
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....
January 2, 2026 at 2:36 PM
Reposted by CCDC Cambridge
crystallised-cricket.com
📢 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...
A title image describing a recently publish scientific paper. The title is To help publicize your article, Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT' and there is a brief description of the paper that reads 'The crystal structure and thermal expansion behaviour of diacetylene were determined via diffraction methods and supplemented by spectroscopic techniques. The similarities to acetylene's structure and implications for Titan in situ exploration are discussed.' There is also an image that depicts the crystal structure and its unit cell
December 22, 2025 at 11:05 PM
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
ccdc.cam.ac.uk
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.💛
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December 18, 2025 at 2:14 PM
ccdc.cam.ac.uk
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
Promotional graphic showing GOLD docking results for a protein-peptide complex.
December 17, 2025 at 12:00 PM
ccdc.cam.ac.uk
📣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
Smiling person stood next to their scientific poster. Room of people sat at computers with CCDC software showing a crystal structure on the big screen at the front. Lecture hall with people watching a presentation.
December 16, 2025 at 11:38 AM
ccdc.cam.ac.uk
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
Promotional graphic showing a example where Mercury has been used to explore the porosity of a MOF structure.
December 15, 2025 at 1:55 PM