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/
📊 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
🌟 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
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
October 22, 2025 at 1:44 PM
🌟 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
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/
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/
October 21, 2025 at 1:59 PM
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/
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
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
October 21, 2025 at 1:53 PM
🎵 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
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.👀
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.👀
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
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.👀
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.👀
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
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
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
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
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...
📅 4th November
⏰ 15:30 BST
Register: www.ccdc.cam.ac.uk/community/ev...
October 16, 2025 at 2:45 PM
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...
📅 4th November
⏰ 15:30 BST
Register: www.ccdc.cam.ac.uk/community/ev...
💡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
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
October 15, 2025 at 3:07 PM
💡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
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
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
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
October 15, 2025 at 3:02 PM
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
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
Can you inspire others with your love of #Crystallography or #StructuralScience? ✨
The CCDC Engagement Grant deadline is this Sunday!
👉 www.ccdc.cam.ac.uk/community/ccdc-for-the-community/awards-and-sponsorship/ccdc-engagement-grants
#ChemSky
The CCDC Engagement Grant deadline is this Sunday!
👉 www.ccdc.cam.ac.uk/community/ccdc-for-the-community/awards-and-sponsorship/ccdc-engagement-grants
#ChemSky
October 10, 2025 at 4:13 PM
Can you inspire others with your love of #Crystallography or #StructuralScience? ✨
The CCDC Engagement Grant deadline is this Sunday!
👉 www.ccdc.cam.ac.uk/community/ccdc-for-the-community/awards-and-sponsorship/ccdc-engagement-grants
#ChemSky
The CCDC Engagement Grant deadline is this Sunday!
👉 www.ccdc.cam.ac.uk/community/ccdc-for-the-community/awards-and-sponsorship/ccdc-engagement-grants
#ChemSky
The isolation of a lithium bis(o-carboran-1-yl)cuprate complex that enables the “dump-and-stir” synthesis of carborane-substituted arenes from readily available aryl bromides and chlorides has been reported in JACS.
🔗 CSD Entry EKOYEM: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday
🔗 CSD Entry EKOYEM: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday
October 10, 2025 at 2:31 PM
The isolation of a lithium bis(o-carboran-1-yl)cuprate complex that enables the “dump-and-stir” synthesis of carborane-substituted arenes from readily available aryl bromides and chlorides has been reported in JACS.
🔗 CSD Entry EKOYEM: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday
🔗 CSD Entry EKOYEM: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday