Information card for entry 4129028

Structure parameters

• Formula: C48.5 H45 N4 Ni O P
• Calculated formula: C48.5 H45 N4 Ni O P
• SMILES: [Ni]123[n]4c5C(=c6[n]3c(c3n1c(C(=c1[n]2c(P(=O)(c2c(cc(cc2C)C)C)c4cc5)cc1)c1c(cc(cc1C)C)C)cc3)cc6)c1c(C)cc(cc1C)C.c1(ccccc1)C
• 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: 16.4476 ± 0.0003 Å
• b: 24.3351 ± 0.0004 Å
• c: 40.0869 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16044.9 ± 0.4 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No