Information card for entry 4028778

Structure parameters

• Formula: C30 H38 B N
• Calculated formula: C30 H38 B N
• SMILES: [B]1([N](=Cc2c1cccc2)CC(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: 19.3095 ± 0.0012 Å
• b: 8.7351 ± 0.0006 Å
• c: 15.5396 ± 0.001 Å
• α: 90°
• β: 108.725 ± 0.009°
• γ: 90°
• Cell volume: 2482.3 ± 0.3 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: 0.1117
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No