Information card for entry 4312644

Structure parameters

• Formula: C54 H42 Cl2 N5 Ni O
• Calculated formula: C54.06 H40 Cl1.98 N4.95 Ni O
• Title of publication: Ni(III) Complex of an N-Confused Porphyrin Inner C-Oxide
• Authors of publication: Ziwei Xiao; Brian O. Patrick; David Dolphin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8125 - 8127
• a: 21.2291 ± 0.0014 Å
• b: 8.6451 ± 0.0005 Å
• c: 25.7622 ± 0.0017 Å
• α: 90°
• β: 93.004 ± 0.003°
• γ: 90°
• Cell volume: 4721.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No