Geometry & MOs

Info

ID:	52892
PubChem CID:	14709150
Reduced:	ClFeNSO2H18C20 (1)
Stoich.:	ABCDE2F18G20 (1)
Weight, g/mol:	427.009613
ΔH_f, kcal/mol:	30.71
Dipole, Da:	4.88
IP(EA), eV:	-8.27(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

(6R)-6-[(1R)-1-(benzenesulfonyl)-1-chloroethyl]cyclohexa-2,4-diene-1-carbonitrile;cyclopenta-1,3-diene;iron

Drug info:

PubChemData

Smile

CC(C1C=CC=C[C-]1C#N)(S(=O)(=O)C2=CC=CC=C2)Cl.[CH-]1C=CC=C1.[Fe]

DOS

IR

Vibrations