Information card for entry 1542264

Structure parameters

• Formula: C36 H24 N2 O2 S3
• Calculated formula: C36 H24 N2 O2 S3
• SMILES: c1c2Sc3c(N(c4ccc(S(=O)(=O)c5ccc(N6c7ccccc7Sc7c6cccc7)cc5)cc4)c2ccc1)cccc3
• 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: 8.1912 ± 0.0003 Å
• b: 20.1704 ± 0.0006 Å
• c: 18.0457 ± 0.0006 Å
• α: 90°
• β: 97.807 ± 0.003°
• γ: 90°
• Cell volume: 2953.87 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No