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CSDSymmetry

CSDSymmetry is the most complete collation of observed molecular and crystallographic symmetry properties to date.

 

CSDSymmetry provides an extremely flexible source of symmetry related information. It contains information including molecular point group, space group, Z, Z' and the symmetry of the occupied Wyckoff position for molecules in the CSD.

Auxiliary tables provide further information such as the symmetry operators of each of the 230 space groups and the symmetry elements of each of 38 point groups. CSDSymmetry can be:

  • Interrogated with a wide variety of user-defined queries, for example, "return all molecules that contain an inversion centre and that reside on a Wyckoff position of C2h (2/m) symmetry or "return all molecules with a mirror plane that are found on a 2-fold axis in a crystal structure"
  • Used to Return hits from queries as a list of CSD refcodes which can then be used as the basis of a ConQuest search or viewed in Mercury
  • Intersected with chemical or substructural searches performed in ConQuest
  • Fully customised by the user with addition of further tables or fields

CSDSymmetry is a relational database built using Microsoft Access (2007) and is available as a free download (terms and conditions apply). As a free service, CCDC may be unable to provide support for CSDSymmetry.

 

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