Information card for entry 1547619

Structure parameters

• Formula: C73 H57 Cl20 N4 Ni O5 P S2
• Calculated formula: C73 H57 Cl20 N4 Ni O5 P S2
• SMILES: [Ni]123n4c5=C6P7(=O)C8=C(S(=O)(=O)c9c8cccc9)c5cc4=C(c4[n]1c(=C(c1n2c(cc1)C(=c1[n]3c6c(c1)C1S(=O)(=O)c2c(C7=1)cccc2)c1c(cc(cc1C)C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)c1c(cc(cc1C)C)C.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl.C(Cl)(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: 14.5544 ± 0.0007 Å
• b: 16.058 ± 0.0005 Å
• c: 19.2527 ± 0.0017 Å
• α: 80.162 ± 0.001°
• β: 86.521 ± 0.012°
• γ: 67.319 ± 0.008°
• Cell volume: 4090.5 ± 0.5 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: 0.0474
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No