Information card for entry 4114515

Structure parameters

• Common name: [Fe(III)OMTPP(1-MeIm)2]Cl
• Chemical name: bis{1-methylimidazole}octamethyltetraphenylporphinato Iron(III) chloride
• Formula: C62.67 H58.67 Cl9 Fe N8
• Calculated formula: C62.6667 H58.6667 Cl9 Fe N8
• Title of publication: Low-Spin Ferriheme Models of the Cytochromes: Correlation of Molecular Structure with EPR Spectral Type
• Authors of publication: Liliya A. Yatsunyk; Michael D. Carducci; F. Ann Walker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15986 - 16005
• a: 26.153 ± 0.002 Å
• b: 26.153 ± 0.002 Å
• c: 26.153 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17888 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.245
• Weighted residual factors for all reflections included in the refinement: 0.3047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No