Information card for entry 7251715

Structure parameters

• Formula: C57 H54 B2 N2 O2
• Calculated formula: C57 H54 B2 N2 O2
• Title of publication: Delicate heterocyclic π-extension in MR-TADF emitters: balancing <i>k</i>_RISC enhancement and emission narrowing.
• Authors of publication: Li, Jie; Cheng, Zhang-Li; Zhang, Shu-Qi; Wang, Yue; Wang, Hui; Zhou, Jie-Yu; Gao, Wen; Qu, Ling-Wei; Zhu, Zhe-Yu; Yu, Jia; Ye, Jun; Wang, Kai
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2026
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 2049 - 2053
• a: 26.5336 ± 0.0007 Å
• b: 11.2734 ± 0.0003 Å
• c: 29.7794 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8907.7 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1489
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No