Information card for entry 7251714

Structure parameters

• Formula: C54 H48 B N3 O2
• Calculated formula: C54 H48 B N3 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: 18.3152 ± 0.0006 Å
• b: 23.5978 ± 0.0006 Å
• c: 9.6171 ± 0.0003 Å
• α: 90°
• β: 94.755 ± 0.002°
• γ: 90°
• Cell volume: 4142.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1472
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2453
• Weighted residual factors for all reflections included in the refinement: 0.2767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No