Information card for entry 4078959

Structure parameters

• Formula: C47 H36 B F15 P
• Calculated formula: C47 H36 B F15 P
• SMILES: P(C(C)(C)C)(C(C)(C)C)c1c(F)c(F)c([B@](F)(c2c(F)c(F)c(F)c(F)c2F)C(=C(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Cc1ccccc1
• 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: 9.8745 ± 0.0006 Å
• b: 18.2413 ± 0.001 Å
• c: 23.7744 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4282.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.111
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No