111410-35-6

Basic information

• Product Name: {Fe₄O₂(bis(N-methylimidazol-2-yl)carbinol)2(bis(N-methylimidazol-2-yl)carbinolate)2(O₂CPh)4}Cl₂*5H₂O*2CH₃CN
• Synonyms: {Fe₄O₂(bis(N-methylimidazol-2-yl)carbinol)2(bis(N-methylimidazol-2-yl)carbinolate)2(O₂CPh)4}Cl₂*5H₂O*2CH₃CN
• CAS NO: 111410-35-6
• Molecular Weight: 1749.8
• Mol File: 111410-35-6.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: {Fe₄O₂(bis(N-methylimidazol-2-yl)carbinol)2(bis(N-methylimidazol-2-yl)carbinolate)2(O₂CPh)4}Cl₂*5H₂O*2CH₃CN(CAS DataBase Reference)
• NIST Chemistry Reference: {Fe₄O₂(bis(N-methylimidazol-2-yl)carbinol)2(bis(N-methylimidazol-2-yl)carbinolate)2(O₂CPh)4}Cl₂*5H₂O*2CH₃CN(111410-35-6)
• EPA Substance Registry System: {Fe₄O₂(bis(N-methylimidazol-2-yl)carbinol)2(bis(N-methylimidazol-2-yl)carbinolate)2(O₂CPh)4}Cl₂*5H₂O*2CH₃CN(111410-35-6)

Safety Data

• Hazardous Substances Data: 111410-35-6(Hazardous Substances Data)

Upstream product

• 532-32-1 sodium benzoate 
• 67319-03-3 bis(1-methyl-2-imidazolyl)hydroxymethane 
• 87495-23-6 (Et₄N)2(Fe₂OCl₆) 

Relevant articles and documents

Synthesis, structure, and characterization of the tetranuclear iron(III) oxo complex [Fe4O2(BICOH)2(BICO)2(O 2CPh)4]Cl2

The synthesis and characterization of a novel molecule containing the bis(μ3-oxo)tetrairon(III) core, [Fe4O2(BICOH)2-(BICO)2(O 2CPh)4]Cl2, where BICOH is bis(N-methylimidazol-2-yl)carbinol, are reported. Structural, magnetic, and Mo?ssbauer studies indicate the presence of antiferromagnetically coupled iron(III) ions with a diamagnetic ground state. The {Fe4O2}8+ core is formally comprised of two (μ-oxo)bis(μ-benzoato)diiron(III) centers, of the kind present in the marine invertebrate respiratory protein hemerythrin, joined by linkages between oxo ligands and iron atoms of the {Fe2O}4+ constituents. Additional bridges between the two {Fe2O}4+ components are provided by the BICO- ligands. The resulting tetranuclear complex has a planar Fe2O2 kernel with Fe-O bond lengths of 1.94 (1) and 1.98 (1) A?, Fe-O-Fe angles of 95.7 (5)°, and O-Fe-O angles of 84.3 (5)°. Within the {Fe2O(O2CPh)2}2+ subfragment the Fe-O bond lengths are 1.884 (9) A? and, shared with the kernel, 1.94 (1) A?, while the Fe-O-Fe angle is 119.0 (6)°. Similar {Fe4O2} tetranuclear cores occur in the minerals amarantite and leucophosphite, as well as the recently reported discrete complex [Fe4O2(O2CCF3)8(H 2O)6], the geometric properties of which are compared and analyzed. Optical spectroscopic features at ～465-475 and 565-575 nm are suggested to be characteristic of the {Fe4O2}8+ unit. The coordinating properties of the biologically relevant bidentate BICOH ligand and its deprotonated, tridentate bridging BICO- derivative are described. X-ray studies were carried out on [Fe4O2(BICOH)2(BICO)2(O 2CPh)4]Cl2·5H 2O·2CH3CN, which crystallizes in the trigonal system, space group R3, with a = b = 39.128 (8) A?, c = 17.833 (7) A?, V = 23 644 A?3, Z = 9, and ρcalcd = 1.106 g cm-3.