Information card for entry 4106056

Structure parameters

• Chemical name: 1-Hydroxy-1-(4-cyanophenyl))methyldiphenylphosphine-borane
• Formula: C20 H19 B N O P
• Calculated formula: C20 H19 B N O P
• SMILES: [P](c1ccccc1)(c1ccccc1)(C(c1ccc(cc1)C#N)O)[BH3]
• Title of publication: Ph2P(BH3)Li: From Ditopicity to Dual Reactivity
• Authors of publication: Gabriella Barozzino Consiglio; Pierre Queval; Anne Harrison-Marchand; Alessandro Mordini; Jean-François Lohier; Olivier Delacroix; Annie-Claude Gaumont; Hélène Gérard; Jacques Maddaluno; Hassan Oulyadi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6472 - 6480
• a: 9.8401 ± 0.0003 Å
• b: 13.327 ± 0.0004 Å
• c: 13.9118 ± 0.0004 Å
• α: 85.14 ± 0.002°
• β: 82.484 ± 0.001°
• γ: 80.871 ± 0.001°
• Cell volume: 1781.98 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No