Information card for entry 1576502

Structure parameters

• Formula: C42 H24 B N3
• Calculated formula: C42 H24 B N3
• Title of publication: Single-B/N MR-TADF emitters enhancing electroluminescence efficiency <i>via</i> a "terminal engineering" strategy.
• Authors of publication: Qi, Hengxuan; Liu, Hao; Li, Deli; Wu, Lin; Zhang, Jiasen; Li, Huaxin; Xin, Ziru; Xia, Chao; Peng, Ruixiang; Wang, Wenjun; Zhao, Zujin; Li, Wei; Ge, Ziyi
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 6972 - 6982
• a: 35.034 ± 0.003 Å
• b: 5.355 ± 0.0005 Å
• c: 33.077 ± 0.003 Å
• α: 90°
• β: 117.999 ± 0.005°
• γ: 90°
• Cell volume: 5479.2 ± 0.9 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No