Information card for entry 1546903

Structure parameters

• Chemical name: 4,4-di-tert-butyl-5-methyl-2,2-diphenyl-3,4-dihydro-2H-1,4,2-azaphosphaborol-4-ium-2-uide
• Formula: C28 H35 B N P
• Calculated formula: C28 H35 B N P
• SMILES: N1=C([P+](C[B]1(c1ccccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Reactivity of the geminal phosphinoborane tBu ₂ PCH ₂ BPh ₂ towards alkynes, nitriles, and nitrilium triflates
• Authors of publication: Habraken, Evi R. M.; Mens, Lars C.; Nieger, Martin; Lutz, Martin; Ehlers, Andreas W.; Slootweg, J. Chris
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 12284 - 12292
• a: 8.1447 ± 0.0002 Å
• b: 16.6623 ± 0.0004 Å
• c: 17.5476 ± 0.0004 Å
• α: 90°
• β: 91.644 ± 0.001°
• γ: 90°
• Cell volume: 2380.39 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No