Information card for entry 2005720

Structure parameters

• Formula: C12 H26 B P
• Calculated formula: C12 H26 B P
• SMILES: [PH]([BH3])(C1CCCCC1)C1CCCCC1
• Title of publication: (Dicyclohexylphosphino)borane, BH~3~PH(C~6~H~11~)~2~, a Precursor to Water-Soluble Phosphine Ligands
• Authors of publication: Day, M. W.; Mohr, B.; Grubbs, R. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3106 - 3108
• a: 5.737 ± 0.002 Å
• b: 11.622 ± 0.003 Å
• c: 20.827 ± 0.005 Å
• α: 90°
• β: 93.61 ± 0.02°
• γ: 90°
• Cell volume: 1385.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.055
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.087
• Goodness-of-fit parameter for all reflections: 2.29
• Goodness-of-fit parameter for significantly intense reflections: 2.48
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No