Information card for entry 4126569

Structure parameters

• Formula: C11 H15 B F3 N
• Calculated formula: C11 H15 B F3 N
• SMILES: F[B](F)(F)c1ccccc1[NH+]1CCCCC1
• 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: 13.0093 ± 0.0005 Å
• b: 8.6076 ± 0.0003 Å
• c: 20.1758 ± 0.0008 Å
• α: 90°
• β: 104.532 ± 0.001°
• γ: 90°
• Cell volume: 2186.98 ± 0.14 ų
• Cell temperature: 150 ± 1 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: 0.0592
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No