Information card for entry 1556085

Structure parameters

• Formula: C22 H17 N O4 S
• Calculated formula: C22 H17 N O4 S
• SMILES: c1c(cc(N2c3ccccc3Sc3c2cccc3)cc1C(=O)OC)C(=O)OC
• Title of publication: Persistent organic room temperature phosphorescence: what is the role of molecular dimers?
• Authors of publication: Wang, Yunsheng; Yang, Jie; Tian, Yu; Fang, Manman; Liao, Qiuyan; Wang, Liwei; Hu, Wenping; Tang, Ben Zhong; Li, Zhen
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 833 - 838
• a: 6.6807 ± 0.0002 Å
• b: 19.9408 ± 0.0007 Å
• c: 14.2683 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1900.8 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No