Information card for entry 1547621

Structure parameters

• Formula: C80 H69 N4 Ni O2 P
• Calculated formula: C80 H69 N4 Ni O2 P
• SMILES: [Ni]123[n]4c5c6cc4C(=c4n1c(=C(c1[n]2c(=C(c2n3c3c(c2)C2Oc7c(C=2P(C=53)C2=C6Oc3c2cccc3)cccc7)c2c(cc(cc2C)C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)c1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1
• Title of publication: Effective stabilization of a planar phosphorus(III) center embedded in a porphyrin-based fused aromatic skeleton
• Authors of publication: Osuka, Atsuhiro; Fujimoto, Keisuke
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 17.046 ± 0.002 Å
• b: 11.8202 ± 0.0017 Å
• c: 31.451 ± 0.005 Å
• α: 90°
• β: 97.756 ± 0.004°
• γ: 90°
• Cell volume: 6279 ± 1.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No