Information card for entry 4322417

Structure parameters

• Formula: C58 H40 Cl4 N12 Ni
• Calculated formula: C58 H40 Cl4 N12 Ni0.5
• 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: 26.804 ± 0.003 Å
• b: 10.948 ± 0.001 Å
• c: 19.459 ± 0.002 Å
• α: 90°
• β: 113.13 ± 0.02°
• γ: 90°
• Cell volume: 5251.2 ± 1.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• 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: 0.127
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections: 3.664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No