Information card for entry 1547626

Structure parameters

• Formula: C73 H68 N4 Ni O5.5 P S2
• Calculated formula: C73 H68 N4 Ni O5.5 P S2
• 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: 28.316 ± 0.005 Å
• b: 16.521 ± 0.002 Å
• c: 32.462 ± 0.006 Å
• α: 90°
• β: 109.086 ± 0.005°
• γ: 90°
• Cell volume: 14351 ± 4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No