Molecular Information File dictionary (MIF) version 1.2.3

_bond_type_ccdc

Name:
'_bond_type_ccdc'

Definition:

   Code indicating the nature of the bond according to the
   Cambridge Crystallographic Data Centre (CCDC) bonding 
   convention. The convention is specified with 
   _define_bonding_convention.

   Reference: Allen, F. H., Davies, J. E., Galloy, J. J.,
   Johnson, O., Kennard, O., Macrae, C. F., Mitchell, E. M.,
   Mitchell, G. F., Smith, J. M. & Watson, D. G. (1991).
   J. Chem. Inf. Comput. Sci. 31, 187-204.

Appears in list containing _bond_id_1

  _bond_id_2

Related items : _bond_type_casreg3

(convention)
_bond_type_mif

(convention)

The data value must be one of the following:


S 		single (two-electron) bond or sigma bond to metal

D 		double (four-electron) bond

T 		triple (six-electron) bond

Q 		quadruple (eight-electron, metal-metal) bond

A 		alternating normalized ring bond (aromatic)

C 		catena-forming bond in crystal structure

E 		equivalent (delocalized double) bond

P 		pi bond (metal-ligand pi interaction)

Type: char

Category: bond








































to end of page
to top of page