Information card for entry 4114508

Structure parameters

• Chemical name: bis{1-methylimidazole}octaethyltetraphenylporphinato Iron(III) chloride
• Formula: C76 H86 Cl7 Fe N8
• Calculated formula: C76 H86 Cl7 Fe N8
• SMILES: [Fe]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(c5CC)CC)c1ccccc1)c(c2CC)CC)c1ccccc1)c(c3CC)CC)c1ccccc1)c(c6CC)CC)c1ccccc1)([n]1cn(cc1)C)[n]1cn(cc1)C.[Cl-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C1CCCCC1
• 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: 12.8602 ± 0.0015 Å
• b: 22.101 ± 0.003 Å
• c: 13.791 ± 0.0016 Å
• α: 90°
• β: 107.936 ± 0.002°
• γ: 90°
• Cell volume: 3729.2 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No