Iron(III) 1,3,5-benzenetricarboxylate hydrate

Catalog Number	ACM1257379831-3
CAS	1257379-83-1
Synonyms	Diaquabis[mu-[1,3,5-benzenetricarboxylato(3-)-kappaO1:kappaO'1]]hydroxy-mu3-oxotriiron
Molecular Weight	650.8
Molecular Formula	C18H11Fe3O16
Canonical SMILES	C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.[OH-].[O-2].[Fe+3].[Fe+3].[Fe+3]
InChI	InChI=1S/2C9H6O6.3Fe.3H2O.O/c2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h2*1-3H,(H,10,11)(H,12,13)(H,14,15);3*1H2;/q;3*+3;-2/p-7
InChI Key	SMLBFMJBZCXCLA-UHFFFAOYSA-G
Appearance	Red solid
Complexity	608
Covalently-Bonded Unit Count	9
Defined Atom Stereocenter Count	0
Exact Mass	650.809516
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Monoisotopic Mass	650.809516
Rotatable Bond Count	12
Topological Polar Surface Area	245 Ų