Information card for entry 1544443

Structure parameters

• Chemical name: SHB2t
• Formula: C24 H16 O2 S2
• Calculated formula: C24 H16 O2 S2
• SMILES: s1c2c(cccc2)c2c1c(c1ccc(S(=O)(=O)c3ccccc3)cc1)ccc2
• Title of publication: White-light emission from a single heavy atom-free molecule with room temperature phosphorescence, mechanochromism and thermochromism
• Authors of publication: Xu, Bingjia; Wu, Haozhong; Chen, Junru; Yang, Zhan; Yang, Zhiyong; Wu, Yuan-Chun; Zhang, Yi; Jin, Chongjun; Lu, Po-Yen; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Aldred, Matthew
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1909
• a: 9.6533 ± 0.0002 Å
• b: 13.2733 ± 0.0003 Å
• c: 15.1062 ± 0.0003 Å
• α: 90°
• β: 90.485 ± 0.002°
• γ: 90°
• Cell volume: 1935.51 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No