Information card for entry 4036456

Structure parameters

• Formula: C44 H44 B N
• Calculated formula: C44 H44 B N
• SMILES: N(c1c(c2c(cccc2)B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Charge-Transfer Emission in Organoboron-Based Biphenyls: Effect of Substitution Position and Conformation.
• Authors of publication: Wang, Chen; Xu, Qing-Wen; Zhang, Wei-Ning; Peng, Qian; Zhao, Cui-Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10914 - 10924
• a: 8.512 ± 0.002 Å
• b: 12.728 ± 0.004 Å
• c: 17.319 ± 0.005 Å
• α: 70.654 ± 0.006°
• β: 81.59 ± 0.006°
• γ: 89.144 ± 0.006°
• Cell volume: 1750.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1836
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No