Information card for entry 4114513

Structure parameters

• Common name: [FeOMTPP(2-MeHIm)2]Cl
• Chemical name: bis{2-methylimidazole}octamethyltetraphenylporphyrinato Iron(III) chloride
• Formula: C63 H62 Cl7 Fe N8
• Calculated formula: C63 H62 Cl7 Fe N8
• SMILES: [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5C)C)c1ccccc1)c(c2C)C)c1ccccc1)c(c3C)C)c1ccccc1)c(c6C)C)c1ccccc1)([n]1c([nH]cc1)C)[n]1c([nH]cc1)C.[Cl-].ClCCl.ClCCl.ClCCl
• 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: 13.8 ± 0.006 Å
• b: 15.151 ± 0.007 Å
• c: 16.566 ± 0.008 Å
• α: 66.513 ± 0.014°
• β: 71.841 ± 0.013°
• γ: 88.719 ± 0.012°
• Cell volume: 2998 ± 2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1555
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No