Crystal Structure Databases
The CDS provides databases containing crystal structure data on
organic, organo-metallic and inorganic compounds as well as metals and
alloys.
They provide information on crystal structures that have lready been
determined, and are a valuable source of model compounds for download.
These can provide a basis for modelling studies on new materials. In some cases you can conduct substructure and geometry searches and you can explore non-bonded interactions and measure bond angles and bond lengths. Graphics tools help you visualise the structure in 3D - as a component molecules or as full crystal packing units.
Access to all component databases is currently via the CrystalWorks interface via the "CrystalWorks" link on the CDS/DL homepage.
These can provide a basis for modelling studies on new materials. In some cases you can conduct substructure and geometry searches and you can explore non-bonded interactions and measure bond angles and bond lengths. Graphics tools help you visualise the structure in 3D - as a component molecules or as full crystal packing units.
Access to all component databases is currently via the CrystalWorks interface via the "CrystalWorks" link on the CDS/DL homepage.
Major Components available
- COD (Crystallography Open Database) - an open access database containg the full range of crystal structures.
- Cambridge Structural
Database (CSD) - a comprehensive collection of
small-molecule organic
and organometallic crystal structures - Inorganic Crystal Structure
Database (ICSD) - inorganic structures - the companion file
to the
Cambridge organic file - CrystMet - Crystal structure data for metals and alloys (component now withdrawn)
- Crystal Data Identification File (CDIF) - Crystal class and unit cell data for crystal structures.
- CrystalWorks The latest news of developments with the CrystalWorks interface