Information card for entry 1566072

Structure parameters

• Chemical name: BN3
• Formula: C52 H54 B Cl2 N3
• Calculated formula: C52 H54 B Cl2 N3
• SMILES: c12[n]3[B]4(n5c6c1cc(cc6c1c5c(c5c6n4c4c(c3ccc2)cc(cc4c6cc(c5)C(C)(C)C)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1.ClCCl
• 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: 11.2074 ± 0.0008 Å
• b: 13.1456 ± 0.0009 Å
• c: 15.4247 ± 0.0012 Å
• α: 72.412 ± 0.003°
• β: 80.497 ± 0.003°
• γ: 85.153 ± 0.003°
• Cell volume: 2135.1 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No