Information card for entry 7154650

Structure parameters

• Formula: C27 H24 B F10 N O
• Calculated formula: C27 H24 B F10 N O
• SMILES: [B]1([C@H]2C=C(C[C@@H]3CCCC[C@]23[N]21CCOCC2)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[B]1([C@@H]2C=C(C[C@H]3CCCC[C@@]23[N]21CCOCC2)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Enamine/butadienylborane cycloaddition in the frustrated Lewis pair regime.
• Authors of publication: Chen, Guo-Qiang; Türkyilmaz, Fatma; Daniliuc, Constantin G.; Bannwarth, Christoph; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 10477 - 10486
• a: 8.9201 ± 0.0002 Å
• b: 10.7594 ± 0.0003 Å
• c: 25.6057 ± 0.0007 Å
• α: 90°
• β: 90.619 ± 0.001°
• γ: 90°
• Cell volume: 2457.36 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No