Information card for entry 4104784

Structure parameters

• Formula: C51 H40 O3 P2
• Calculated formula: C51 H40 O3 P2
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1C(=C=C(c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1)c1ccccc1.O
• Title of publication: Allenes in Asymmetric Catalysis: Asymmetric Ring Opening of meso-Epoxides Catalyzed by Allene-Containing Phosphine Oxides
• Authors of publication: Xiaotao Pu; Xiangbing Qi; Joseph M. Ready
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10364 - 10365
• a: 10.8456 ± 0.0004 Å
• b: 16.0031 ± 0.0005 Å
• c: 11.1904 ± 0.0005 Å
• α: 90°
• β: 96.834 ± 0.002°
• γ: 90°
• Cell volume: 1928.44 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No