Information card for entry 1566350

Structure parameters

• Formula: C36 H33 B N4
• Calculated formula: C36 H33 B N4
• SMILES: N1B2c3c(cccc3)c3ccccc3C2=Cc2cc(N(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)ccc12
• Title of publication: Aggregation caused quenching to aggregation induced emission transformation: a precise tuning based on BN-doped polycyclic aromatic hydrocarbons toward subcellular organelle specific imaging
• Authors of publication: Huang, Huanan; Liu, Lingxiu; Wang, Jianguo; Zhou, Ying; Hu, Huanan; Ye, Xinglin; Liu, Guochang; Xu, Zhixiong; Xu, Han; Yang, Wen; Wang, Yawei; Peng, You; Yang, Pinghua; Sun, Jianqi; Yan, Ping; Cao, Xiaohua; Tang, Ben Zhong
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 14.348 ± 0.0015 Å
• b: 9.7155 ± 0.0007 Å
• c: 20.1083 ± 0.0019 Å
• α: 90°
• β: 95.494 ± 0.009°
• γ: 90°
• Cell volume: 2790.2 ± 0.4 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.14
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.3236
• Weighted residual factors for all reflections included in the refinement: 0.3393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No