Information card for entry 4126567

Structure parameters

• Formula: C8 H11 B F3 N
• Calculated formula: C8 H11 B F3 N
• SMILES: F[B](F)(F)c1ccccc1[NH+](C)C
• Title of publication: Metal-Free Borylation of Heteroarenes using Ambiphilic Aminoboranes: On the Importance of Sterics in Frustrated Lewis Pair C-H Bond Activation.
• Authors of publication: Légaré Lavergne, Julien; Jayaraman, Arumugam; Misal-Castro, Luis C; Rochette, Etienne; Fontaine, Frédéric-Georges
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.8345 ± 0.0009 Å
• b: 11.025 ± 0.0012 Å
• c: 10.4161 ± 0.0012 Å
• α: 90°
• β: 99.184 ± 0.002°
• γ: 90°
• Cell volume: 888.16 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0464
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No