80327-76-0

Basic information

• Product Name: (thiocarbonyl)(octaethylporphinato)iron(II) toluene solvate
• CAS NO: 80327-76-0
• Molecular Weight: 724.837
• Mol File: 80327-76-0.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: (thiocarbonyl)(octaethylporphinato)iron(II) toluene solvate(CAS DataBase Reference)
• NIST Chemistry Reference: (thiocarbonyl)(octaethylporphinato)iron(II) toluene solvate(80327-76-0)
• EPA Substance Registry System: (thiocarbonyl)(octaethylporphinato)iron(II) toluene solvate(80327-76-0)

Safety Data

• Hazardous Substances Data: 80327-76-0(Hazardous Substances Data)

Upstream product

• 69306-31-6 thiocarbonyl(2,3,7,8,12,13,17,18-octaethylporphinato)iron(II) 
• 108-88-3 toluene 

Relevant articles and documents

Molecular stereochemistry of a low-spin five-coordinate iron(II) porphyrinate. (Thiocarbonyl)(octaethylporphinato)iron(II)

The molecular stereochemistry of the low-spin five-coordinate (porphinato)iron(II) complex (thiocarbonyl)(octaethylporphinato)iron(II) has been determined by X-ray diffraction methods. The molecule crystallizes as the toluene solvate in the triclinic system, space group P1. The unit cell has a = 12.396 (3) ?, b = 15.393 (3) ?, c = 10.726 (2) ?, α = 93.08 (1)°, β = 98.62 (2)°, γ = 75.53 (1)°, and Z = 1. Diffraction data were collected by the θ-2θ scan technique, and a total of 6919 unique observed reflections were used in refinement of the structure. The final values of the discrepancy indices are R1 = 0.070 and R2 = 0.092. The Fe-C-S group is essentially linear. The FeC(CS) distance is 1.662 (3) ?, and the average Fe-N distance is 1.982 (5) ?. The low-spin iron(II) atom is displaced by 0.23 ? from the mean plane of the porphinato core.