Information card for entry 1518871

Structure parameters

• Formula: C31 H22 O S
• Calculated formula: C31 H22 O S
• SMILES: s1c(ccc1c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)C=O
• Title of publication: Very bright mechanoluminescence and remarkable mechanochromism using a tetraphenylethene derivative with aggregation-induced emission
• Authors of publication: Xu, Bingjia; He, Jiajun; Mu, Yingxiao; Zhu, Qiangzhong; Wu, Sikai; Wang, Yifan; Zhang, Yi; Jin, Chongjun; Lo, Changcheng; Chi, Zhenguo; Lien, Alan; Liu, Siwei; Xu, Jiarui
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 3236
• a: 5.594 ± 0.00016 Å
• b: 47.1662 ± 0.0011 Å
• c: 9.2545 ± 0.0003 Å
• α: 90°
• β: 103.425 ± 0.003°
• γ: 90°
• Cell volume: 2375.06 ± 0.12 ų
• Cell temperature: 279.88 ± 0.1 K
• Ambient diffraction temperature: 279.88 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No