Information card for entry 4114512

Structure parameters

• Common name: [FeOMTPP(2-MeHIm)2]Cl
• Chemical name: bis{2-methylimidazole}octamethyltetraphenylporphyrinato Iron(III) chloride
• Formula: C68 H70 Cl7 Fe N8
• Calculated formula: C67.996 H70 Cl7 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: 14.078 ± 0.0014 Å
• b: 26.71 ± 0.003 Å
• c: 17.2488 ± 0.0018 Å
• α: 90°
• β: 96.765 ± 0.002°
• γ: 90°
• Cell volume: 6440.8 ± 1.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1997
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No