Information card for entry 4322418

Structure parameters

• Formula: C53 H30 Br4 Cl5 N8 Ni
• Calculated formula: C57 H30 Br4 Cl5 N8 Ni
• Title of publication: Four-Coordinate, Low-Spin (S= 0) and Six-Coordinate, High-Spin (S= 1) Nickel(II) Complexes of Tetraphenylporphyrins with β-Pyrrole Electron-Withdrawing Substituents: Porphyrin-Core Expansion and Conformation
• Authors of publication: Hugues Duval; Véronique Bulach; Jean Fischer; Raymond Weiss
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5495 - 5501
• a: 13.741 ± 0.001 Å
• b: 14.029 ± 0.002 Å
• c: 15.201 ± 0.002 Å
• α: 89.037 ± 0.009°
• β: 70.829 ± 0.008°
• γ: 67.607 ± 0.008°
• Cell volume: 2539.4 ± 0.6 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.201
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections: 4.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No