Information card for entry 1546905

Structure parameters

• Chemical name: ((di-tert-butylphosphonio)methyl)(3,3-dimethylbut-1-yn-1-yl)diphenylborate
• Formula: C27 H40 B P
• Calculated formula: C27 H40 B P
• SMILES: [PH+](C[B](c1ccccc1)(c1ccccc1)C#CC(C)(C)C)(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: 10.0726 ± 0.0004 Å
• b: 11.0362 ± 0.0004 Å
• c: 12.2129 ± 0.0004 Å
• α: 88.259 ± 0.001°
• β: 69.614 ± 0.001°
• γ: 78.174 ± 0.001°
• Cell volume: 1244.34 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No