Information card for entry 1546902

Structure parameters

• Chemical name: 4,4-di-tert-butyl-1,2,2,5-tetraphenyl-3,4-dihydro-2H-1λ^4^,4,2λ^4^-azaphosphaborol-4-ium trifluoromethanesulfonate dichloromethane solvate
• Formula: C36 H42 B Cl2 F3 N O3 P S
• Calculated formula: C36 H42 B Cl2 F3 N O3 P S
• SMILES: ClCCl.S(=O)(=O)([O-])C(F)(F)F.[P+]1(C[B]([N](=C1c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(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: 11.0882 ± 0.0005 Å
• b: 17.6065 ± 0.0007 Å
• c: 18.5479 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3621 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No