Information card for entry 4109706

Structure parameters

• Formula: C14 H27 F6 O2 P
• Calculated formula: C14 H27 F6 O2 P
• SMILES: [P+](C)(CC([O-])(C(F)(F)F)C(F)(F)F)(C(C)(C)C)C(C)(C)C.OC
• Title of publication: A Stabilized β-Oxaphosphoniumbetaine: An Elusive Zwitterion
• Authors of publication: Alex S. Ionkin; William J. Marshall; Brian M. Fish; Matthew F. Schiffhauer; Fredric Davidson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9210 - 9215
• a: 8.693 ± 0.002 Å
• b: 23.126 ± 0.006 Å
• c: 9.831 ± 0.003 Å
• α: 90°
• β: 114.995 ± 0.005°
• γ: 90°
• Cell volume: 1791.3 ± 0.8 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: 0.0663
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No