Geometry & MOs

Info

ID:	386565
PubChem CID:	134982173
Reduced:	FeNSO3H13C16 (1)
Stoich.:	ABCD3E13F16 (1)
Weight, g/mol:	613.095275
ΔH_f, kcal/mol:	211.38
Dipole, Da:	3.94
IP(EA), eV:	-7.79(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

carbon monoxide;iron;methyl 2-cyano-2-[(1R)-cyclohepta-2,4-dien-1-yl]acetate;triphenyl phosphite

Drug info:

PubChemData

Smile

C[C@H](/C=C/C=C/C#N)SC1=CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]

DOS

IR

Vibrations