Information card for entry 1566071

Structure parameters

• Formula: C51 H54 B N3
• Calculated formula: C51 H54 B N3
• Title of publication: Multi-resonant thermally activated delayed fluorescence emitters based on tetracoordinate boron-containing PAHs: colour tuning based on the nature of chelates
• Authors of publication: Meng, Guoyun; Liu, Lijie; He, Zhechang; Hall, David; Wang, Xiang; Peng, Tai; Yin, Xiaodong; Chen, Pangkuan; Beljonne, David; Olivier, Yoann; Zysman-Colman, Eli; Wang, Nan; Wang, Suning
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 15.4761 ± 0.0018 Å
• b: 32.994 ± 0.003 Å
• c: 18.061 ± 0.0018 Å
• α: 90°
• β: 87°
• γ: 90°
• Cell volume: 9209.6 ± 1.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 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: 0.1417
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No