Information card for entry 1547622

Structure parameters

• Formula: C65 H60 Cl4 N5 O P Pd S2
• Calculated formula: C65 H60 Cl4 N5 O P Pd S2
• SMILES: [Pd]123[n]4c5=C6P7(=O)c8c(sc(c8)C)c5cc4C(=c4n1c(=C(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1[n]2c(=C(c2n3c6c(c2)c2sc(cc72)C)c2c(cc(cc2C)C)C)cc1)cc4)c1c(cc(cc1C)C)C.ClC(Cl)(Cl)Cl.N#CC
• 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: 13.476 ± 0.003 Å
• b: 18.301 ± 0.003 Å
• c: 25.301 ± 0.005 Å
• α: 90°
• β: 103.474 ± 0.006°
• γ: 90°
• Cell volume: 6068 ± 2 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No