Information card for entry 4022627

Structure parameters

• Formula: C29 H40 B N2 O2 P
• Calculated formula: C29 H40 B N2 O2 P
• SMILES: [P@@]([O-])(c1ccccc1)(C(C)(C)C)[BH3].O[C@@H](c1c2c(ncc1)cccc2)[C@@H]1[NH+]2CC[C@H]([C@H](C2)C=C)C1
• Title of publication: Resolution and Stereochemistry of tert-Butylphenylphosphinous Acid-Borane
• Authors of publication: Marek Stankevič; K. Michał Pietrusiewicz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 816 - 822
• a: 9.25 Å
• b: 13.014 Å
• c: 12.342 Å
• α: 90°
• β: 103.11°
• γ: 90°
• Cell volume: 1447 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No