Information card for entry 1575838

Structure parameters

• Formula: C75 H67 B Cl3 N3
• Calculated formula: C75 H67 B Cl3 N3
• 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: 16.5112 ± 0.0009 Å
• b: 18.8723 ± 0.001 Å
• c: 21.3924 ± 0.0011 Å
• α: 104.317 ± 0.002°
• β: 109.622 ± 0.002°
• γ: 92.396 ± 0.002°
• Cell volume: 6026.7 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No