Information card for entry 4112575

Structure parameters

• Common name: Fe(OEPO)(2,6-dimethyl phenylisocyanide)2
• Formula: C54 H59 Fe N6 O
• Calculated formula: C54 H59 Fe N6 O
• Title of publication: The Effects of Axial Ligands on Electron Distribution and Spin States in Iron Complexes of Octaethyloxophlorin, Intermediates in Heme Degradation
• Authors of publication: Sankar Prasad Rath; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6379 - 6386
• a: 20.079 ± 0.002 Å
• b: 21.373 ± 0.002 Å
• c: 10.5266 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4517.5 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No