Information card for entry 4081749

Structure parameters

• Formula: C27 H24 B F10 N
• Calculated formula: C27 H24 B F10 N
• SMILES: [B]([C@@H]1[C@@H]([NH+]2CCCCC2)CCC1)(C#CC(=C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[B]([C@H]1[C@H]([NH+]2CCCCC2)CCC1)(C#CC(=C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: An Enamine/HB(C6F5)2Adduct as a Dormant State in Frustrated Lewis Pair Chemistry
• Authors of publication: Xu, Bao-Hua; Bussmann, Kathrin; Fröhlich, Roland; Daniliuc, Constantin G.; Brandenburg, Jan Gerit; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6745
• a: 8.8914 ± 0.0004 Å
• b: 21.7999 ± 0.0005 Å
• c: 13.4296 ± 0.0005 Å
• α: 90°
• β: 97.589 ± 0.004°
• γ: 90°
• Cell volume: 2580.28 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No