Information card for entry 1574425

Structure parameters

• Formula: C18 H12 S2
• Calculated formula: C18 H12 S2
• 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: 11.4034 ± 0.0005 Å
• b: 11.4007 ± 0.0004 Å
• c: 21.3464 ± 0.0009 Å
• α: 90°
• β: 97.826 ± 0.002°
• γ: 90°
• Cell volume: 2749.33 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0493
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0901
• 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