Information card for entry 4114509

Structure parameters

• Common name: [FeTC~6~TPP(1-MeIm)~2~]Cl
• Formula: C70 H68 Cl5 Fe N8
• Calculated formula: C70 H68 Cl5 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: 19.8263 ± 0.0017 Å
• b: 19.8263 ± 0.0017 Å
• c: 15.23 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5986.6 ± 1.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No