Information card for entry 4027004

Structure parameters

• Formula: C31 H32 B N
• Calculated formula: C31 H32 B N
• SMILES: [N]1(=Cc2ccccc2[B]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1
• 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: 17.0358 ± 0.0004 Å
• b: 17.6527 ± 0.0005 Å
• c: 18.1968 ± 0.0006 Å
• α: 74.203 ± 0.002°
• β: 70.754 ± 0.002°
• γ: 88.57 ± 0.002°
• Cell volume: 4958.7 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No