Information card for entry 4078965

Structure parameters

• Formula: C44 H39 B F15 P
• Calculated formula: C44 H39 B F15 P
• SMILES: [PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.[BH](C(=C(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Alkenylborane-Derived Frustrated Lewis Pairs: Metal-Free Catalytic Hydrogenation Reactions of Electron-Deficient Alkenes
• Authors of publication: Reddy, J. Sreedhar; Xu, Bao-Hua; Mahdi, Tayseer; Fröhlich, Roland; Kehr, Gerald; Stephan, Douglas W.; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5638
• a: 13.3052 ± 0.0002 Å
• b: 15.4057 ± 0.0004 Å
• c: 20.3224 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4165.6 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No