Information card for entry 1547617

Structure parameters

• Formula: C132 H118 Cl12 N8 Ni2 P2
• Calculated formula: C132 H118 Cl12 N8 Ni2 P2
• SMILES: [Ni]1234[P]56C7=c8n9[Ni]%10%11([P]%12%13C%14=c%15[n]1c(cc%15c1c%12cccc1)C(=c1n2c(=C(c2[n]3c(=C(c3n4c%14c(c3)c3c%13cccc3)c3c(cc(cc3C)C)C)cc2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)c1c(cc(cc1C)C)C)[n]1c(C(=c9cc8c2c5cccc2)c2c(cc(cc2C)C)C)ccc1=C(c1n%10c(cc1)C(=c1[n]%11c7c(c1)c1c6cccc1)c1c(cc(cc1C)C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 12.6212 ± 0.0019 Å
• b: 16.587 ± 0.002 Å
• c: 27.567 ± 0.004 Å
• α: 90°
• β: 95.009 ± 0.003°
• γ: 90°
• Cell volume: 5749.1 ± 1.4 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: 0.0835
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No