Information card for entry 4114715

Structure parameters

• Formula: C31 H37 O3 P
• Calculated formula: C31 H37 O3 P
• SMILES: P123Oc4ccc(cc4C3(c3c(O2)ccc(c3)C(C)(C)C)c2c(O1)ccc(c2)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, Structure, and Bonding Properties of 5-Carbaphosphatranes: A New Class of Main Group Atrane
• Authors of publication: Junji Kobayashi; Kei Goto; Takayuki Kawashima; Michael W. Schmidt; Shigeru Nagase
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 3703 - 3712
• a: 15.963 ± 0.001 Å
• b: 11.278 ± 0.001 Å
• c: 15.269 ± 0.001 Å
• α: 90°
• β: 93.842 ± 0.004°
• γ: 90°
• Cell volume: 2742.7 ± 0.3 ų
• Cell temperature: 123.2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No