Information card for entry 4114510

Structure parameters

• Common name: Fe(III)OETPP
• Chemical name: bis{4-(N,N-dymethyl)aminopyridine}octamethyltetraphenylporphinato Iron(III) chloride
• Formula: C70 H72 Cl9 Fe N8
• Calculated formula: C70 H72 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: 21.766 ± 0.005 Å
• b: 22.069 ± 0.005 Å
• c: 17.816 ± 0.004 Å
• α: 90°
• β: 127.096 ± 0.003°
• γ: 90°
• Cell volume: 6826 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No