Information card for entry 4028780

Structure parameters

• Formula: C31 H38 B N O
• Calculated formula: C31 H38 B N O
• SMILES: [B]1([N](=C(c2c1cccc2)C(=O)C(C)(C)C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Modification and Unexpected Reactivity of 2-Borylbenzaldimines: Acylated and Silylated Derivatives as Well as Dimeric Compounds
• Authors of publication: Benedikt Neue; Atsushi Wakamiya; Roland Fröhlich; Birgit Wibbeling; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11747 - 11755
• a: 8.8585 ± 0.0002 Å
• b: 31.3626 ± 0.0008 Å
• c: 9.4406 ± 0.0003 Å
• α: 90°
• β: 95.78 ± 0.003°
• γ: 90°
• Cell volume: 2609.51 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No