Information card for entry 1568176

Structure parameters

• Formula: C43 H28 F N O3 S
• Calculated formula: C43 H28 F N O3 S
• Title of publication: Thermally activated delayed fluorescence with dual-emission and pressure-induced bidirectional shifting: cooperative effects of intramolecular and intermolecular energy transfer.
• Authors of publication: Zhao, Chenyue; Ding, Zhipeng; Zhang, Yibin; Ni, Zhigang; Li, Shijun; Gong, Shaolong; Zou, Bo; Wang, Kai; Yu, Ling
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1089 - 1096
• a: 11.6223 ± 0.0004 Å
• b: 22.3952 ± 0.0008 Å
• c: 13.154 ± 0.0004 Å
• α: 90°
• β: 101.844 ± 0.001°
• γ: 90°
• Cell volume: 3350.9 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No