Information card for entry 1575837

Structure parameters

• Formula: C79 H70 B Cl3 N5
• Calculated formula: C79 H70 B Cl3 N5
• Title of publication: Enhancing the reverse intersystem crossing (RISC) rates and efficiencies of MR-TADF emitters with a U-shaped molecular structure for solution-processed OLEDs.
• Authors of publication: Xu, Shipan; Liu, Wenping; Yan, An; Du, Xuyang; Sun, Yuanhui; Tao, Junfei; Zhou, Guijiang; Chen, Zhao; Yang, Xiaolong
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 19956 - 19966
• a: 22.8695 ± 0.0006 Å
• b: 9.7003 ± 0.0002 Å
• c: 30.5929 ± 0.0009 Å
• α: 90°
• β: 104.738 ± 0.001°
• γ: 90°
• Cell volume: 6563.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2576
• Weighted residual factors for all reflections included in the refinement: 0.2927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No