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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
Category CHEMICAL_CONN_ATOM
Name:'CHEMICAL_CONN_ATOM'
Parent category:
CHEMICAL
Definition:
Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND
categories record details about the two-dimensional (2D) chemical
structure of the molecular species. They allow a 2D chemical diagram to be
reconstructed for use in a publication or in a database search
for structural and substructural relationships. In particular,
the CHEMICAL_CONN_ATOM data items provide information about the
chemical properties of the atoms in the structure. In cases
where crystallographic and molecular symmetry elements coincide
they must also contain symmetry-generated atoms, so as to describe
a complete chemical entity.
Category is of type Loop
Category key:_chemical_conn_atom.number
This category contains the following items
