Information card for entry 4021825

Structure parameters

• Formula: C12 H23 B N P
• Calculated formula: C12 H23 B N P
• SMILES: [P@](N(C)C)(c1ccccc1)(C(C)(C)C)[BH3]
• Title of publication: Chromatographic Resolution, Solution and Crystal Phase Conformations, and Absolute Configuration of tert-Butyl(dimethylamino)phenylphosphine-Borane Complex
• Authors of publication: Jean-Valère Naubron; Laurent Giordano; Frédéric Fotiadu; Thomas Bürgi; Nicolas Vanthuyne; Christian Roussel; Gérard Buono
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5586 - 5593
• a: 7.128 ± 0.0005 Å
• b: 11.738 ± 0.0009 Å
• c: 17.068 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1428.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No