Information card for entry 1573742

Structure parameters

• Formula: C50 H42 B2 N2 O2
• Calculated formula: C50 H42 B2 N2 O2
• SMILES: O1c2ccccc2B2c3c1cc(cc3N(c1c2cc2B3c4ccccc4Oc4c3c(N(c2c1)c1c(cc(cc1C)C)C)cc(c4)C)c1c(cc(cc1C)C)C)C
• Title of publication: A mesityl-functionalized double-boron-nitrogen-oxygen-embedded multi-resonance framework achieves anti-quenching narrowband deep-blue electroluminescence with EQE over 30% and CIE _<i>y</i> of 0.046.
• Authors of publication: Xue, Zhuixing; Xiao, Zhengqi; Zou, Yang; Chen, Zhanxiang; Liu, Jiahui; Huang, Zhongyan; Yang, Chuluo
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 3655 - 3661
• a: 17.9182 ± 0.0007 Å
• b: 19.9055 ± 0.0008 Å
• c: 13.5411 ± 0.0006 Å
• α: 90°
• β: 127.513 ± 0.001°
• γ: 90°
• Cell volume: 3831 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No