Information card for entry 4035726

Structure parameters

• Formula: C32 H23 B N2 O2
• Calculated formula: C32 H23 B N2 O2
• SMILES: O1[B]([n]2nc(c3c(c2c2ccccc12)cccc3)c1c(O)cccc1)(c1ccccc1)c1ccccc1
• Title of publication: Asymmetric Boron-Cored Aggregation-Induced Emission Luminogen with Multiple Functions Synthesized through Stepwise Conversion from a Symmetric Ligand.
• Authors of publication: Qiu, Feng; Zhang, Ning; Tang, Ruizhi; Zhou, Mingan; Wang, Yao; Wei, Weiwei; Bi, Shuai; Han, Sheng; Zhang, Fan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 12977 - 12984
• a: 10.3382 ± 0.0004 Å
• b: 15.8744 ± 0.0006 Å
• c: 30.8331 ± 0.0012 Å
• α: 90°
• β: 96.297 ± 0.001°
• γ: 90°
• Cell volume: 5029.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1541
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No