Information card for entry 1542265

Structure parameters

• Formula: C42 H28 N2 O2 S2
• Calculated formula: C42 H28 N2 O2 S2
• SMILES: S(=O)(=O)(c1ccc(N2c3c(Sc4c2cccc4)cccc3)cc1)c1ccc(cc1)c1ccc(n2c3c(cccc3)c3c2cccc3)cc1
• Title of publication: Achieving remarkable mechanochromism and white-light emission with thermally activated delayed fluorescence through the molecular heredity principle
• Authors of publication: Xu, Bingjia; Mu, Yingxiao; Mao, Zhu; Xie, Zongliang; Wu, Haozhong; Zhang, Yi; Jin, Chongjun; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Wu, Yuan-Chun; Lu, Po-Yen; Lien, Alan; Bryce, Martin R.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2201
• a: 19.365 ± 0.004 Å
• b: 12.947 ± 0.003 Å
• c: 13.257 ± 0.003 Å
• α: 90°
• β: 106.41 ± 0.03°
• γ: 90°
• Cell volume: 3188.4 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No