A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database.

ABSTRACT: Knowledge about the 3-dimensional structure, orientation and interaction of chemical compounds is important in many areas of science and technology. X-ray crystallography is one of the experimental techniques capable of providing a large amount of structural information for a given compound, and it is widely used for characterisation of organic and metal-organic molecules. The method provides precise 3D coordinates of atoms inside crystals, however, it does not directly deliver information about certain chemical characteristics such as bond orders, delocalization, charges, lone electron pairs or lone electrons. These aspects of a molecular model have to be derived from crystallographic data using refined information about interatomic distances and atom types as well as employing general ch

SUBMITTER: Vaitkus A 

PROVIDER: S-EPMC10730636 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature