Information card for entry 1546899

Structure parameters

• Chemical name: ((di-tert-butylphosphonio)methyl)diphenyl(phenylethynyl)borate
• Formula: C29 H36 B P
• Calculated formula: C29 H36 B P
• SMILES: [PH+](C[B](c1ccccc1)(c1ccccc1)C#Cc1ccccc1)(C(C)(C)C)C(C)(C)C
• 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: 16.9924 ± 0.0006 Å
• b: 16.5973 ± 0.0005 Å
• c: 17.5163 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4940.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No