Information card for entry 1566897

Structure parameters

• Formula: C59.42 H70.28 B N3
• Calculated formula: C59.4252 H70.2756 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: 21.747 ± 0.002 Å
• b: 19.582 ± 0.002 Å
• c: 23.834 ± 0.002 Å
• α: 90°
• β: 90.748 ± 0.007°
• γ: 90°
• Cell volume: 10148.8 ± 1.6 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1731
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2667
• Weighted residual factors for all reflections included in the refinement: 0.3228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No