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/
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
🔗 ccdc-info.com/4aXuvBW
#Chemistry #Crystallography
January 13, 2026 at 5:09 PM
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
🔗 ccdc-info.com/4aXuvBW
#Chemistry #Crystallography
Reposted by CCDC Cambridge
The new issue of Distillate is out now! Read it here: www.rsccicag.org/index_htm_fi...
January 8, 2026 at 12:42 PM
The new issue of Distillate is out now! Read it here: www.rsccicag.org/index_htm_fi...
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
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
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
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
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
🔗 ccdc-info.com/4slabke
#CrystalStructures #CSP
January 7, 2026 at 1:38 PM
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
🔗 ccdc-info.com/4slabke
#CrystalStructures #CSP
📣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
✔️High Z′ Hydrogen Bond Propensity
✔️Interaction Analysis
✔️Void Network
Register now: ccdc-info.com/3MUAEVw
#ParticleInformatics #Pharmaceuticals #CrystalEngineering
January 6, 2026 at 10:57 AM
📣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
✔️High Z′ Hydrogen Bond Propensity
✔️Interaction Analysis
✔️Void Network
Register now: ccdc-info.com/3MUAEVw
#ParticleInformatics #Pharmaceuticals #CrystalEngineering
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....
www.ccdc.cam.ac.uk/services/str....
January 2, 2026 at 2:36 PM
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....
www.ccdc.cam.ac.uk/services/str....
Reposted by CCDC Cambridge
📢 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...
December 22, 2025 at 11:05 PM
📢 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...
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
🔗 CSD Entry ACIFEX: dx.doi.org/10.5517/cc5x...
#FeaturedStructureFriday #ChemSky
December 19, 2025 at 3:49 PM
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
🔗 CSD Entry ACIFEX: dx.doi.org/10.5517/cc5x...
#FeaturedStructureFriday #ChemSky
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.💛
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
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.💛
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.💛
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
✔️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
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
✔️Summary of GOLD for pose prediction and virtual screening
✔️Peptide docking methods and recommended scoring functions
🔗 ccdc-info.com/4oZ3nWh
#CompChemSky
📣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
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
📣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
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
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
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
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
Find step by step instructions and examples.
🔗 ccdc-info.com/4puNBDD
More self-guided workshops can be found here 👉 ccdc-info.com/4atBSkr
#CompChemSky
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
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
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
CSD entry UTIJUG exhibits an excellent match to the substructure of Schwarzite P192.
🔗 dx.doi.org/10.5517/ccdc....
#FeaturedStructureFriday #CompChemSky
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
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
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
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
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
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
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
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
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
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
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/...
👉Details: event.fourwaves.com/...
December 9, 2025 at 3:12 PM
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/...
👉Details: event.fourwaves.com/...
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
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
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
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
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
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
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
CSD Entry XUXSOC demonstrates a seven-membered Ga-heterocycle where two isocyanide units are inserted into Ga–C bonds.
🔗 ccdc-info.com/44G1SVK
#FeaturedStructureFriday
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!
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
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!
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!
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
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
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
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
👀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
✔️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
👀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
✔️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
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
✔️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
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
✔️Wavelength
👍Resolution
🔭Flack parameter
⚛️Data availability indicators
Learn more about the new release here🔗 ccdc-info.com/4pgNmeU
#CompChemSky
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
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 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
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
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
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
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
Use with routinely collected PXRD data in combination with CSP data to rapidly identify #CrystalStructures.
🔗 ccdc-info.com/3LQPnjI
🙌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
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
🙌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
We’ll explore how digital tools and Industry 4.0 are transforming formulation science.
Find out more and register: ccdc-info.com/4piBb1m
#ChemSky