Information card for entry 4126568

Structure parameters

• Formula: C10 H15 B F3 N
• Calculated formula: C10 H15 B F3 N
• SMILES: F[B](F)(F)c1c([NH+](CC)CC)cccc1
• 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: 7.546 ± 0.005 Å
• b: 12.6 ± 0.008 Å
• c: 11.855 ± 0.008 Å
• α: 90°
• β: 105.288 ± 0.006°
• γ: 90°
• Cell volume: 1087.3 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No