Information card for entry 7116182

Structure parameters

• Formula: C21 H15 B Br F2 N O
• Calculated formula: C21 H15 B Br F2 N O
• SMILES: O1[B]([N](c2cccc(Br)c2)=CC(=C1c1ccccc1)c1ccccc1)(F)F
• Title of publication: Synthesis of enaminones and their difluoroboron complexes through domino aryl migration.
• Authors of publication: Yang, Zheng; Jiang, Bo; Hao, Wen-Juan; Zhou, Peng; Tu, Shu-Jiang; Li, Guigen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2014
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1267 - 1270
• a: 16.379 ± 0.004 Å
• b: 10.494 ± 0.003 Å
• c: 21.831 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3752.3 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No