Information card for entry 1566898

Structure parameters

• Formula: C56 H62 B N3
• Calculated formula: C56 H62 B N3
• SMILES: n12c3c4c5c1c(c1[n]6c(c7c8n(c9c(c3cc(c4)C(C)(C)C)cc(cc9c8cc(C(C)(C)C)c7)C(C)(C)C)[B]26c2ccccc2)ccc1)cc(c5)C(C)(C)C.C1CCCC1
• 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: 11.0795 ± 0.0012 Å
• b: 14.238 ± 0.0016 Å
• c: 15.3074 ± 0.0017 Å
• α: 83.621 ± 0.002°
• β: 78.486 ± 0.002°
• γ: 77.897 ± 0.002°
• Cell volume: 2307.5 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1719
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2972
• Weighted residual factors for all reflections included in the refinement: 0.3532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No