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.
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(component now withdrawn)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