Information card for entry 7154656

Structure parameters

• Formula: C17 H10 B F10 N
• Calculated formula: C17 H10 B F10 N
• SMILES: B(N1CCCCC1)(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: 9.0935 ± 0.0005 Å
• b: 9.5304 ± 0.0005 Å
• c: 11.4509 ± 0.0007 Å
• α: 70.278 ± 0.002°
• β: 74.54 ± 0.002°
• γ: 65.394 ± 0.002°
• Cell volume: 840.08 ± 0.08 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: 0.0493
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No