Information card for entry 1544444

Structure parameters

• Chemical name: SDB2t
• Formula: C37 H24 Cl2 O2 S3
• Calculated formula: C37 H24 Cl2 O2 S3
• 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: 9.3865 ± 0.0003 Å
• b: 12.1945 ± 0.0003 Å
• c: 26.4154 ± 0.0006 Å
• α: 90°
• β: 94.268 ± 0.002°
• γ: 90°
• Cell volume: 3015.22 ± 0.14 ų
• Cell temperature: 294.83 ± 0.1 K
• Ambient diffraction temperature: 294.83 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No