Information card for entry 7127157

Structure parameters

• Formula: C35 H34 B F6 N
• Calculated formula: C35 H34 B F6 N
• SMILES: [B]1([n]2ccccc2)(/C(=C/C(C)(C)C)c2cccc3cccc(/C1=C\C(C)(C)C)c23)c1c(ccc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Using the FpXylBH₂•SMe₂ reagent for the regioselective synthesis of cyclic bis(alkenyl)boranes.
• Authors of publication: Škoch, Karel; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 81
• Pages of publication: 12178 - 12181
• a: 10.311 ± 0.0003 Å
• b: 14.3855 ± 0.0005 Å
• c: 21.2243 ± 0.0007 Å
• α: 90°
• β: 103.129 ± 0.001°
• γ: 90°
• Cell volume: 3065.89 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No