Information card for entry 1554237

Structure parameters

• Formula: C25 H20 S
• Calculated formula: C25 H20 S
• SMILES: Cc1sc(cc1)c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
• Title of publication: Recyclable mechanoluminescent luminogen: different polymorphs, different self-assembly effects of the thiophene moiety and recovered molecular packing via simple thermal-treatment
• Authors of publication: Wang, Can; Yu, Yun; Chai, Zhaofei; He, Fangdi; Wu, Chaozheng; Gong, Yanbin; Han, Mengmeng; Li, Qianqian; Li, Zhen
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 32
• a: 5.988 ± 0.003 Å
• b: 7.36 ± 0.004 Å
• c: 45.02 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1984.1 ± 1.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No