The comprehensive repository of validated and curated small-molecule organic and metal-organic crystal structures

Established in 1965 with historical structures dating back to the 1920s, the Cambridge Structural Database (CSD) now contains over 1.1M accurate 3D structures with data from X-ray and neutron diffraction analyses and additional curation from the CCDC. The database is used by researchers across the pharmaceutical, agrochemical, and fine chemicals industries to predict and guide future discoveries.

Fully discoverable and accessible, the CSD is an essential trusted scientific resource giving big-data insights using powerful algorithms for molecular analysis. A CoreTrustSeal certified data repository.

To search and view structures in the Cambridge Structural Database see WebCSD.

Organic crystal structures include:

  • Drugs and pharmaceuticals
  • Agrochemicals
  • Pigments
  • Explosives
  • Protein ligands.

Metal-Organic crystal structures include:

  • Metal Organic Frameworks (MOFs)
  • Models for new catalysts
  • Porous frameworks for gas storage
  • Fundamental chemical bonding.
Inside the CSD infographic

Inside the CSD

Refcode XOPCAJ

Refcode XOPCAJ

Refcode TUWMOP

Refcode TUWMOP

Features

Validated chemical representation

Fully discoverable and trusted, the experimental data is further curated to include data from additional sources - for example common names, bioactivity, natural source, cross-reference to other enantiomers or racemates or polymorphs. This additional data allows easy grouping further enhancing discoverability and value as a knowledge base. Disordered structures are clearly represented owing to CCDC curation.

Accessible data at your fingertips in one place with one subscription

Saving hours searching individual papers, the CSD provides easy access to every crystal structure from across the literature - and some not in the literature - in one place - at your fingertips. Multiple journal and publisher subscriptions are no longer required.

Fully empirical

Real world data brings trusted data insights and science to life for teaching.

Greater than the sum of its parts

The data from a collection of 1.1M structures can be compared, analysed and grouped to show common themes, trends and guides for further analysis and experimentation. Almost infinitely more valuable than the individual structures in isolation.

Interoperable and re-usable

All electronically deposited structures have their own DOI which helps for FAIR principles of interoperability and re-use of data.

Search and extract knowledge

CCDC software enables scientists to work with the CSD structural data to extract new insights. This includes public and proprietary, experimental and predicted data.

Target searches to structures of interest

Pre-calculated subsets of the CSD for specialist areas of chemistry that allow researchers to target searches to structures of interest.

Included in
  • CSD-Core
  • CSD-Discovery
  • CSD-Enterprise
  • CSD-Materials
Fields
  • Academic Research
  • Agrochemical
  • Crystallography
  • Pharmaceutical Software
Use Cases
  • Develop New Materials
  • Discover New Molecules
  • End-to-End Molecular Design
  • Learn and Educate
  • Search Known Small Molecules

FAQs

The CSD entry and the deposited CIF are different. Downloading the data from the Access Structures will give the original CIF, but the CSD entry has additional curation – for example common names, bioactivity, natural source, cross-references to other enantiomers or racemates or polymorphs.

Revenue funds the maintenance and growth of the database, including the manual curation. Any surplus revenue funds the charitable activities of the CCDC. As the data is all in one place, multiple journal and/or publisher subscriptions are no longer required.

In most cases data is available via the online version of the CSD days after publication. The desktop version of the CSD is updated quarterly (new download required).

95% of data will be available within the CSD within 3 months of publication. The remaining 5% takes longer because of further validation and curation to ensure accurate representation.

If the data is available, we add it. We systematically manually check papers to add more data. We also encourage depositors to include as much as possible during deposition.

The free access structures service allows you to download structures in a .cif format.

See a full explanation in our technical FAQ here.