Information card for entry 4028783

Structure parameters

• Formula: C55 H56 B2 N2
• Calculated formula: C55 H56 B2 N2
• SMILES: [B]1([N](=C(c2c1cccc2)C1N(B(c2c1cccc2)c1c(cc(cc1C)C)C)Cc1ccccc1)Cc1ccccc1)(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: 11.3808 ± 0.0014 Å
• b: 13.1225 ± 0.0016 Å
• c: 16.561 ± 0.002 Å
• α: 76.31 ± 0.007°
• β: 77.264 ± 0.007°
• γ: 67.385 ± 0.006°
• Cell volume: 2195 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No