Information card for entry 4129029

Structure parameters

• Formula: C91 H83 Cl3 N8 Ni2 P2
• Calculated formula: C91 H83 Cl3 N8 Ni2 P2
• Title of publication: Ni(II) 10-Phosphacorrole: A Porphyrin Analogue Containing Phosphorus at the Meso Position.
• Authors of publication: Omori, Hiroto; Hiroto, Satoru; Takeda, Youhei; Fliegl, Heike; Minakata, Satoshi; Shinokubo, Hiroshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 12
• Pages of publication: 4800 - 4805
• a: 16.0007 ± 0.001 Å
• b: 16.1997 ± 0.001 Å
• c: 17.7476 ± 0.0012 Å
• α: 100.329 ± 0.002°
• β: 115.508 ± 0.002°
• γ: 101.094 ± 0.002°
• Cell volume: 3891.7 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0488
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No