Information card for entry 1547623

Structure parameters

• Formula: C85.77 H73.77 Cl3 N6 Ni O7.59 P S2
• Calculated formula: C85.774 H73.773 Cl3.001 N6 Ni O7.591 P S2
• SMILES: [Ni]123[n]4c5=C6P7(=O)c8c(n(S(=O)(=O)c9ccc(cc9)C)c9c8cccc9)c5cc4C(=c4n1c(=C(c1[n]2c(=C(c2n3c6c(c2)c2n(S(=O)(=O)c3ccc(cc3)C)c3c(c72)cccc3)c2c(cc(cc2C)C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)c1c(C)cc(cc1C)C.ClCCl.ClCCl.OC.OC.OC
• 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: 15.0591 ± 0.0017 Å
• b: 27.873 ± 0.003 Å
• c: 18.771 ± 0.002 Å
• α: 90°
• β: 101.374 ± 0.003°
• γ: 90°
• Cell volume: 7724.2 ± 1.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 8
• 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: 0.0941
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No