Information card for entry 4122801

Structure parameters

• Formula: C21 H40 F3 N2 O3 P3 S
• Calculated formula: C21 H40 F3 N2 O3 P3 S
• SMILES: P(P(P(C)C(C)(C)C)C(C)(C)C)([n+]1ccc(N(C)C)cc1)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Diverse Reactivity of the cyclo-Diphosphinophosphonium Cation [(PtBu)3Me](+): Parallels with Epoxides and New catena-Phosphorus Frameworks.
• Authors of publication: Robertson, Alasdair P. M.; Dyker, C. Adam; Gray, Paul A.; Patrick, Brian O.; Decken, Andreas; Burford, Neil
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14941 - 14950
• a: 18.884 ± 0.012 Å
• b: 10.814 ± 0.007 Å
• c: 27.811 ± 0.018 Å
• α: 90°
• β: 90.185 ± 0.01°
• γ: 90°
• Cell volume: 5679 ± 6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No