Information card for entry 1576501

Structure parameters

• Formula: C54 H48 B N3
• Calculated formula: C54 H48 B N3
• Title of publication: Single-B/N MR-TADF Emitters Enhancing Electroluminescence Efficiency via "Terminal Engineering" Strategy
• Authors of publication: Qi, Hengxuan; Li, Huaxin; Zhao, Zujin; Liu, Hao; Wu, Lin; Li, Deli; zhang, jiasen; Xin, Ziru; Xia, Chao; Peng, Ruixiang; Wang, Wenjun; Li, wei; Ge, Ziyi
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 5.741 ± 0.0004 Å
• b: 20.0142 ± 0.0014 Å
• c: 34.391 ± 0.003 Å
• α: 90°
• β: 91.849 ± 0.005°
• γ: 90°
• Cell volume: 3949.5 ± 0.5 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.201
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No