Report of the Working Group on Crystal Phase Identifiers 2005-3-21

Published

November 20, 2005

Author(s)

David R Brown, Sidney Abrahams, Michael Berndt, John Faber, Vicky L. Karen, Sam Motherwell, Jean-Claude Toledano, Pierre Villars, John Westbrook, Brian McMahon

Abstract

The International Union of Pure and Applied Chemistry (IUPAC) has been examining standards for the electronic representation of chemical information, and as part of this effort it has established a working group in conjunction with the USA National Institute for Science and Technology (NIST) to propose an IUPAC-NIST Chemical Identifier (INChI) which would uniquely identify any chemical compound appearing in an electronic database. The INChI working group approached the Commission on Crystallographic Nomenclature(CCN) of the International Union of Crystallography (IUCr) to enquire if any conventions existed for a crystalline phase identifier that might be incorporated into INChI. As the only such convention already approved by the CCN on phase transition nomenclature (Tol dano et al., 1998, 2001) is not readily adaptable for electronic use, the CCN established the Working Group on Crystalline Phase Identifiers to make recommendations that could be of use to the INChI working group. This document is the report of this Group.

Citation

Acta Crystallographica Section D-Biological Crystallography

Volume

61

Pub Type

Journals

Keywords

Chemical Phase Identifier, crystallography, INChl, IUCr, IUPAC, IUPAC-NIST, phase identification

Citation

Brown, D. , Abrahams, S. , Berndt, M. , Faber, J. , Karen, V. , Motherwell, S. , Toledano, J. , Villars, P. , Westbrook, J. and McMahon, B. (2005), Report of the Working Group on Crystal Phase Identifiers 2005-3-21, Acta Crystallographica Section D-Biological Crystallography (Accessed September 8, 2024)