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/
Website: https://www.ccdc.cam.ac.uk/
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
✔️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
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
✔️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
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
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
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
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
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
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.👏
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
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.👏
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
"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
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
"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
🔗 ccdc-info.com/48kqUfk
#DrugDiscovery #DrugDesign
November 19, 2025 at 4:20 PM
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
🔗 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
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
📣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
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
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
November 17, 2025 at 1:30 PM
📣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
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
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
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
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
Diana Kondinskaia, CCDC Research and Applications Scientist, will present her poster: “Can cavity prediction algorithms help in docking experiments?"
ccdc-info.com/47lZDYp
November 13, 2025 at 12:23 PM
🙌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
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
🔗 ccdc-info.com/43OFnxr
#Chemistry #MaterialsScience #Data
November 11, 2025 at 3:32 PM
📊 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
🔗 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
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
November 10, 2025 at 4:26 PM
⏰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
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
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
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
Rarely isolated, these structures are proposed as critical intermediates in photochemical Pd chemistry.
🔗 CSD Entry EQOLOP: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
Reposted by CCDC Cambridge
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
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
Read the blog🔗 ccdc-info.com/3WS2PWI
#MOFs #FunctionalMaterials
November 6, 2025 at 1:24 PM
🤔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
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
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
November 5, 2025 at 12:49 PM
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
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
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
November 4, 2025 at 1:24 PM
❓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
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
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
November 3, 2025 at 5:02 PM
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
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
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
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
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
Learn more 🔗 ccdc-info.com/47qsDhF
#DrugDiscovery #CompChemSky
October 30, 2025 at 5:30 PM
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
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
"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
October 29, 2025 at 2:52 PM
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
"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
By adapting a structural similarity kernel, the authors show better interpretability and lattice energy predictions.
📄 doi.org/10.1021/acs....
💎 #CrystalStructurePrediction
October 28, 2025 at 2:28 PM
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
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
📅Thursday, 13th November 15:00 (GMT)/ 10:00 (EST)
🔗 attendee.gotowebinar.com/register/847...
#CompChemSky
October 28, 2025 at 11:34 AM
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
📅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
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
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
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
➡️ 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
October 23, 2025 at 4:13 PM
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
➡️ 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