Information card for entry 4126566

Structure parameters

• Formula: C22 H32 B2 N2
• Calculated formula: C22 H32 B2 N2
• SMILES: [N]12(c3c(cccc3)[BH2][H][BH]2c2c(N3CCCCC3)cccc2)CCCCC1
• 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: 20.3173 ± 0.0017 Å
• b: 10.2417 ± 0.0009 Å
• c: 21.1401 ± 0.0018 Å
• α: 90°
• β: 112.303 ± 0.001°
• γ: 90°
• Cell volume: 4069.8 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No