Information card for entry 1574423

Structure parameters

• Formula: C12 H8 S2
• Calculated formula: C12 H8 Du4 S2
• SMILES: S1c2c(Sc3c1cccc3)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: 11.8295 ± 0.0007 Å
• b: 6.0362 ± 0.0003 Å
• c: 14.3214 ± 0.0009 Å
• α: 90°
• β: 109.685 ± 0.003°
• γ: 90°
• Cell volume: 962.86 ± 0.1 ų
• Number of distinct elements: 3
• 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: 0.038
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No