Information card for entry 4112399

Structure parameters

• Chemical name: Bromoiron(III) 2-aza-21-carba-21-oxo-5,10,15,20-tetraphenylporphyrin toluene solvate
• Formula: C51 H36 Br Fe N4 O
• Calculated formula: C51 H28 Br Fe N4 O
• Title of publication: Oxidation and Oxygenation of Iron Complexes of 2-Aza-21-carbaporphyrin
• Authors of publication: Krystyna Rachlewicz; Sian-Ling Wang; Jia-Ling Ko; Chen-Hsiung Hung; Lechosław Latos-Grażyński
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4420 - 4431
• a: 33.229 ± 0.004 Å
• b: 13.2249 ± 0.0015 Å
• c: 18.102 ± 0.002 Å
• α: 90°
• β: 94.06 ± 0.002°
• γ: 90°
• Cell volume: 7935 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1616
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No