Information card for entry 7025608

Structure parameters

• Formula: C12 H19 B F3 P
• Calculated formula: C12 H19 B F3 P
• SMILES: [PH+](c1c([B](F)(F)F)cccc1)(C(C)C)C(C)C
• Title of publication: Hydrogen fluoride adduct of an ambiphilic phosphine-borane: NMR characterization and theoretical analysis of the bonding situation.
• Authors of publication: Moebs-Sanchez, Sylvie; Saffon, Nathalie; Bouhadir, Ghenwa; Maron, Laurent; Bourissou, Didier
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 18
• Pages of publication: 4417 - 4420
• a: 8.148 ± 0.003 Å
• b: 12.395 ± 0.004 Å
• c: 13.595 ± 0.005 Å
• α: 90°
• β: 99.473 ± 0.012°
• γ: 90°
• Cell volume: 1354.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No