Information card for entry 1547620

Structure parameters

• Formula: C71.65 H57 Cl14.59 N4 Ni O P S2
• Calculated formula: C71.641 H57 Cl14.564 N4 Ni O P S2
• SMILES: [Ni]123[n]4c5C6=c7n3c3=C(c8[n]2c(=C(c2n1c(C(=c4cc5c1sc4c(c1P6(=O)c1c(sc5c1cccc5)c7c3)cccc4)c1c(cc(cc1C)C)C)cc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc8)c1c(cc(cc1C)C)C.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.ClC(Cl)(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: 14.07 ± 0.003 Å
• b: 15.707 ± 0.003 Å
• c: 18.17 ± 0.003 Å
• α: 96.635 ± 0.003°
• β: 103.033 ± 0.007°
• γ: 104.706 ± 0.002°
• Cell volume: 3719.8 ± 1.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No