Information card for entry 1574424

Structure parameters

• Formula: C26 H16 S2
• Calculated formula: C26 H16 S2
• SMILES: S1c2c(cccc2Sc2c1cccc2)c1c2ccccc2c2c(c1)cccc2
• 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: 7.8218 ± 0.0005 Å
• b: 8.1282 ± 0.0005 Å
• c: 16.4591 ± 0.001 Å
• α: 84.174 ± 0.002°
• β: 77.024 ± 0.002°
• γ: 63.829 ± 0.002°
• Cell volume: 915.16 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No