Information card for entry 7102808

Structure parameters

• Formula: C31 H43 Br F3 N2 O3 P S
• Calculated formula: C31 H43 Br F3 N2 O3 P S
• SMILES: C1(=C(C(C)=[N+](c2c(cccc2C(C)C)C(C)C)P(N1c1c(cccc1C(C)C)C(C)C)Br)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: A β-diketiminato hydroxyphosphenium cation: phosphinous acid‒secondary phosphine oxidetautomerism revisited
• Authors of publication: Lu, Zheng; Findlater, Michael; Cowley, Alan H.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 2
• Pages of publication: 184 - 186
• a: 14.568 ± 0.005 Å
• b: 12.712 ± 0.005 Å
• c: 18.815 ± 0.005 Å
• α: 90°
• β: 110.769 ± 0.005°
• γ: 90°
• Cell volume: 3257.9 ± 1.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No