Data Item _chemical_formula.structural

General

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

Item Description

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

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_structural cif_core.dic 2.0.1