Open AccessReport of the Working Group on Crystal Phase Identifiers
Author(s) -
Brown I. David,
Abrahams Sidney C.,
Faber John,
Berndt Michael,
Karen Vicky L.,
Villars Pierre,
Westbrook John D.,
McMahon Brian,
Motherwell W. D. Sam
Publication year - 2005
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
eISSN - 1600-5724
pISSN - 0108-7673
DOI - 10.1107/s010876730503179x
Subject(s) - chemical nomenclature , identifier , group (periodic table) , identification (biology) , sequence (biology) , phase (matter) , crystallography , chemistry , space (punctuation) , computer science , organic chemistry , biochemistry , botany , biology , programming language , operating system
The proposed crystalline phase identifier consists of a number of components (layers) describing enough properties of the phase to allow a unique identification. These layers consist of the chemical formula, a flag indicating the state of matter, the space‐group number and the Wyckoff sequence. They are defined in such a way that they can be incorporated into the IUPAC International Chemical Identifier (InChI) proposed by the International Union of Pure and Applied Chemistry (IUPAC).