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CrystalWorks Server
 

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  • CrystMet - Crystal structure data for metals and alloys (component now withdrawn)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


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      modified Sep 30, 2022