Information card for entry 4027005

Structure parameters

• Formula: C35 H34 B N
• Calculated formula: C35 H34 B N
• SMILES: [N]1(=Cc2ccccc2[B]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1cccc2ccccc12
• Title of publication: Synthesis and Photophysical Properties of Aryl-Substituted 2-Borylbenzaldimines and Their Extended π-Conjugated Congeners
• Authors of publication: Benedikt Neue; Roland Fröhlich; Birgit Wibbeling; Aiko Fukazawa; Atsushi Wakamiya; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2176 - 2184
• a: 12.204 ± 0.001 Å
• b: 15.3764 ± 0.0005 Å
• c: 16.6166 ± 0.0007 Å
• α: 116.404 ± 0.005°
• β: 92.153 ± 0.003°
• γ: 99.484 ± 0.003°
• Cell volume: 2732.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No