Information card for entry 1576500

Structure parameters

• Formula: C42 H26 B N3
• Calculated formula: C42 H26 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: 9.6464 ± 0.0003 Å
• b: 13.1116 ± 0.0004 Å
• c: 13.2323 ± 0.0005 Å
• α: 60.773 ± 0.002°
• β: 76.19 ± 0.002°
• γ: 83.758 ± 0.002°
• Cell volume: 1418.27 ± 0.09 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No