Information card for entry 4130149

Structure parameters

• Chemical name: 4,4-dimethyl-3-oxo-1-(perfluorophenyl)-1,2-diphenyl-1,2,3,4- tetrahydrobenzo[c][1,5,2]diazaborinin-4-ium-1-uide
• Formula: C27 H20 B F5 N2 O
• Calculated formula: C27 H20 B F5 N2 O
• SMILES: [B@@]1(N(C(=O)[N+](c2ccccc12)(C)C)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
• 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: 8.3517 ± 0.0001 Å
• b: 14.6007 ± 0.0002 Å
• c: 18.7457 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2285.86 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No