Data Item _chemical_formula.iupac

General

Item name
_chemical_formula.iupac
Category name
chemical_formula
Attribute name
iupac
Required in PDB entries
no
Used in currrent PDB entries
No

Item Description

Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other CHEMICAL_FORMULA entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other CHEMICAL_FORMULA data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications.

Item Example

 [Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H

Data Type

Data type code
text
Data type detail
text item types / multi-line text ...
Primitive data type code
char
Regular expression
[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*

Aliases

Alias Item Name Dictionary Name Dictionary Version
_chemical_formula_iupac cif_core.dic 2.0.1