Information card for entry 4115471

Structure parameters

• Formula: C31 H37 O3 P
• Calculated formula: C31 H37 O3 P
• SMILES: P123Oc4c(C3(c3c(O1)ccc(c3)C(C)(C)C)c1c(O2)ccc(c1)C(C)(C)C)cc(cc4)C(C)(C)C
• Title of publication: 5-Carbaphosphatranes: The First Main Group Atrane Bearing a 1-5 Covalent Bond
• Authors of publication: Junji Kobayashi; Kei Goto; Takayuki Kawashima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 3387 - 3388
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections: 7.541
• Goodness-of-fit parameter for all reflections included in the refinement: 3.84
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No