Information card for entry 7038171

Structure parameters

• Formula: C12 H27 F6 O6 P3 S2
• Calculated formula: C12 H27 F6 O6 P3 S2
• SMILES: P([P+](C)(C)C)([P+](C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 2-Phosphino-1,3-diphosphonium ions.
• Authors of publication: Gray, Paul A.; Carpenter, Yuen-Ying; Burford, Neil; McDonald, Robert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2124 - 2129
• a: 6.581 ± 0.004 Å
• b: 21.895 ± 0.012 Å
• c: 16.904 ± 0.009 Å
• α: 90°
• β: 91.65 ± 0.008°
• γ: 90°
• Cell volume: 2435 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0914
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No