Information card for entry 1566896

Structure parameters

• Formula: C51 H54 B N3
• Calculated formula: C51 H54 B N3
• Title of publication: Access to tetracoordinate boron-doped polycyclic aromatic hydrocarbons with delayed fluorescence and aggregation-induced emission under mild conditions
• Authors of publication: Jiang, Long; Wang, Yu; Tan, Dehui; Chen, Xiaobin; Ma, Tinghao; Zhang, Baoliang; Yang, Deng-Tao
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 15.582 ± 0.003 Å
• b: 33.295 ± 0.006 Å
• c: 18.241 ± 0.003 Å
• α: 90°
• β: 90.452 ± 0.003°
• γ: 90°
• Cell volume: 9463 ± 3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2659
• Residual factor for significantly intense reflections: 0.1394
• Weighted residual factors for significantly intense reflections: 0.3623
• Weighted residual factors for all reflections included in the refinement: 0.4086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No