Information card for entry 1564369

Structure parameters

• Formula: C12 H12 B2 N2 O2
• Calculated formula: C12 H12 B2 N2 O2
• SMILES: O1B(Nc2c(B1O)cccc2)c1c(N)cccc1
• Title of publication: A novel aggregation‒induced enhanced emission aromatic molecule: 2-aminophenylboronic acid dimer
• Authors of publication: Li, Xiaopei; Wang, Dongdong; Zhang, Yongjie; Lu, Wenqi; Yang, Songqiu; Hou, Guangjin; Zhao, Zhenchao; Qin, Haijuan; Zhang, Yahui; Li, Minmin; Qing, Guangyan
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 15.0331 ± 0.0006 Å
• b: 5.0718 ± 0.0003 Å
• c: 15.8131 ± 0.0008 Å
• α: 90°
• β: 111.04 ± 0.002°
• γ: 90°
• Cell volume: 1125.29 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No