Information card for entry 1568175

Structure parameters

• Formula: C46 H34 F N O2 S
• Calculated formula: C46 H34 F N O2 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: 8.1805 ± 0.0003 Å
• b: 16.2254 ± 0.0005 Å
• c: 25.9415 ± 0.001 Å
• α: 90°
• β: 90.036 ± 0.002°
• γ: 90°
• Cell volume: 3443.3 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No