Information card for entry 4322419

Structure parameters

• Formula: C63 H40 Br4 Cl5 N10 Ni
• Calculated formula: C67 H40 Br4 Cl5 N10 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: 11.9472 ± 0.0009 Å
• b: 14.3651 ± 0.0007 Å
• c: 19.556 ± 0.001 Å
• α: 87.049 ± 0.005°
• β: 73.181 ± 0.006°
• γ: 70.613 ± 0.005°
• Cell volume: 3026.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.137
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections: 4.387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No