The Cambridge Structural Database (CSD) contains crystal structure information for over 175,000 organic and metal organic compounds. All of these crystal structures have been analysed using X-ray or neutron diffraction techniques.
For each crystallographic entry in the CSD there are three distinct types of information stored. These are conveniently categorised in terms of their "dimensionality".
These data fields incorporate all of the bibliographic material for the particular entry and summarise the structural and experimental information for the crystal structure. The text and numerical information includes the authors' names and the full journal reference, as well as the crystallographic cell dimensions and space group.
A conventional chemical diagram of the molecule is stored in this information field. This is encoded as a chemical connection table comprising atom and bond properties. Atom properties include element symbol, number of connected non-hydrogen atoms, number of connected hydrogen atoms, and the net charge. Seven different bond types can be specified in bond properties.
A 3D representation of the molecule can be generated from the information stored in this field. This data includes the atomic coordinates, the space group symmetry, the covalent radii and the crystallographic connectivity established by using those radii. The 3D representation is matched with the 2D chemical structure.
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