Information card for entry 7154654

Structure parameters

• Formula: C16 H8 B F10 N O
• Calculated formula: C16 H8 B F10 N O
• 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: 8.626 ± 0.0005 Å
• b: 18.2872 ± 0.0012 Å
• c: 21.3911 ± 0.0014 Å
• α: 90°
• β: 91.102 ± 0.002°
• γ: 90°
• Cell volume: 3373.7 ± 0.4 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: 0.3246
• Residual factor for significantly intense reflections: 0.1902
• Weighted residual factors for significantly intense reflections: 0.2615
• Weighted residual factors for all reflections included in the refinement: 0.3268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No