Index

Macromolecular dictionary (mmCIF) version 2.0.09

_chemical_formula.structural

Name:
'_chemical_formula.structural'

Definition:

   See the CHEMICAL_FORMULA category description for the rules for
   writing chemical formulae for inorganics, organometallics, metal
   complexes etc., in which bonded groups are preserved as
   discrete entities within parentheses, with post-multipliers as
   required. The order of the elements should give as much
   information as possible about the chemical structure.
   Parentheses may be used and nested as required. This formula
   should correspond to the structure as actually reported, i.e.
   trace elements not included in atom-type and atom-site data
   should not be included in this formula (see also
   _chemical_formula.analytical).

Examples:

'Ca ((Cl O3)2 O)2 (H2 O)6'
'(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2'

Type: text

Mandatory item: no

Alias:
_chemical_formula_structural (cif_core.dic version 2.0.1)

Category: chemical_formula