Information card for entry 4130151

Structure parameters

• Chemical name: 5-([1,1'-biphenyl]-2-yl)-5-(2-(2,2,6,6-tetramethylpiperidin- 1-ium-1-yl)phenyl)-5H-dibenzo[b,d]borol-5-uide
• Formula: C39 H40 B N
• Calculated formula: C39 H40 B N
• SMILES: [B]1(c2ccccc2[NH+]2C(CCCC2(C)C)(C)C)(c2ccccc2c2ccccc12)c1ccccc1c1ccccc1
• Title of publication: Metal-Free sp(2)-C-H Borylation as a Common Reactivity Pattern of Frustrated 2-Aminophenylboranes.
• Authors of publication: Chernichenko, Konstantin; Lindqvist, Markus; Kótai, Bianka; Nieger, Martin; Sorochkina, Kristina; Pápai, Imre; Repo, Timo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 14
• Pages of publication: 4860 - 4868
• a: 19.18 ± 0.0004 Å
• b: 18.5354 ± 0.0004 Å
• c: 18.4087 ± 0.0004 Å
• α: 90°
• β: 115.643 ± 0.001°
• γ: 90°
• Cell volume: 5899.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No