Core dictionary (coreCIF)

Hall, Sydney R.; Allen, Frank H.; Brown, I. David; Toby, Brian H.; Hester, James R.; Vaitkus, Antanas; Rowles, Matthew R.; Bollinger, John C.; Rainer, Daniel N.; McMahon, Brian

doi:10.1107/97809553602060001011

RELATED SITES: IUCr | IUCr Journals

International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by J. R. Hester and B. McMahon

International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011

Chapter 4.2 Core dictionary (coreCIF)

CIF_CORE_HEAD > EXPTL > CHEMICAL

Index

Core dictionary version 3.3.0

_chemical.identifier_InChI

Name:
_chemical.identifier_InChI

Alias:
_chemical_identifier_InChI

Definition:

   
    The IUPAC International Chemical Identifier (InChI) is a
    textual identifier for chemical substances, designed to provide
    a standard and human-readable way to encode molecular information
    and to facilitate the search for such information in databases
    and on the web.
    Reference: McNaught, A. (2006). Chem. Int., 28(6), 12-14.
     https://doi.org/10.1515/ci.2006.28.6.12
     https://www.iupac.org/inchi/

Example:

InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H naphthalene

Type: Word

Category:
chemical

International Tables for Crystallography (2026). Vol. G. Chapter 4.2
https://doi.org/10.1107/97809553602060001011