Information card for entry 4114869

Structure parameters

• Formula: C33 H40 N O5 P
• Calculated formula: C33 H40 N O5 P
• SMILES: Oc1c(cc(cc1C[NH+](Cc1cc(cc(c1O)C)C)Cc1cc(cc(c1O)C)C)C)C.P(=O)([O-])c1ccccc1
• Title of publication: Conversion of Tricoordinate to Hexacoordinate Phosphorus. Formation of a Phosphorane-Phosphatrane System1
• Authors of publication: Natalya V. Timosheva; A. Chandrasekaran; Roberta O. Day; Robert R. Holmes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 7035 - 7040
• a: 11.3043 ± 0.0001 Å
• b: 14.7072 ± 0.0002 Å
• c: 19.1561 ± 0.0003 Å
• α: 90°
• β: 105.111 ± 0.0005°
• γ: 90°
• Cell volume: 3074.67 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No