Information card for entry 4112398

Structure parameters

• Chemical name: Bromoiron(III)2-aza-21-carba-5,10,15,20-tetraphenylporphyrin
• Formula: C44 H28 Br Fe N4
• Calculated formula: C44 H28 Br Fe N4
• SMILES: [Fe]123(Br)c4c5[nH]cc4C(=c4ccc(C(=c6ccc(=C(c7ccc(=C5c5ccccc5)[n]37)c3ccccc3)n26)c2ccccc2)[n]14)c1ccccc1
• 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: 10.288 ± 0.002 Å
• b: 15.757 ± 0.003 Å
• c: 20.811 ± 0.004 Å
• α: 90°
• β: 90 ± 0.004°
• γ: 90°
• Cell volume: 3373.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2401
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.583
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No