Information card for entry 7154651

Structure parameters

• Formula: C27 H24 B F10 N
• Calculated formula: C27 H24 B F10 N
• SMILES: [B]1([N]2([C@]34[C@H]1C=C(C[C@H]3CCCC4)C)CCCC2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[B]1([N]2([C@@]34[C@@H]1C=C(C[C@@H]3CCCC4)C)CCCC2)(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: 10.0839 ± 0.0003 Å
• b: 10.3125 ± 0.0003 Å
• c: 11.7098 ± 0.0003 Å
• α: 93.787 ± 0.0013°
• β: 92.769 ± 0.0012°
• γ: 102.949 ± 0.0012°
• Cell volume: 1181.65 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No