Information card for entry 1546900

Structure parameters

• Chemical name: 4,4,5-tri-tert-butyl-1,2,2-triphenyl-3,4-dihydro-2H-1λ^4^,4,2λ^4^-azaphosphaborol-4-ium trifluoromethanesulfonate
• Formula: C33 H44 B F3 N O3 P S
• Calculated formula: C33 H44 B F3 N O3 P S
• SMILES: [P+]1(C[B]([N](=C1C(C)(C)C)c1ccccc1)(c1ccccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 13.6317 ± 0.0008 Å
• b: 11.9518 ± 0.0008 Å
• c: 19.7278 ± 0.0013 Å
• α: 90°
• β: 101.21 ± 0.002°
• γ: 90°
• Cell volume: 3152.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No