Information card for entry 4114514

Structure parameters

• Common name: [Fe(III)OMTPP(1-MeIm)2]Cl
• Chemical name: bis{1-methylimidazole}octamethyltetraphenylporphinato Iron(III) chloride
• Formula: C61 H58 Cl3 Fe N8
• Calculated formula: C60.999 H58 Cl2.998 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: 13.8856 ± 0.001 Å
• b: 10.1279 ± 0.0007 Å
• c: 18.5327 ± 0.0013 Å
• α: 90°
• β: 95.925 ± 0.002°
• γ: 90°
• Cell volume: 2592.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No