Information card for entry 1574426

Structure parameters

• Formula: C22 H14 S2
• Calculated formula: C18.4328 H11.5592 S1.81225
• Title of publication: Tuning intramolecular charge transfer and suppressing rotations in thianthrene derivatives for enhancement of room-temperature phosphorescence
• Authors of publication: Zeng, Huiwen; Li, Hualiu; Zhen, Peng; Zhou, Jiadong; Xu, Bingjia; Shi, Guang; Zhang, Yujian; Chi, Zhenguo; Liu, Cong
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 9169 - 9177
• a: 20.081 ± 0.003 Å
• b: 11.1282 ± 0.0017 Å
• c: 29.075 ± 0.005 Å
• α: 90°
• β: 91.588 ± 0.007°
• γ: 90°
• Cell volume: 6494.8 ± 1.8 ų
• Cell temperature: 197 K
• Ambient diffraction temperature: 197 K
• Number of distinct elements: 3
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No