Information card for entry 1563164

Structure parameters

• Formula: C18 H12 O3 S
• Calculated formula: C18 H12 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)c1c2c3ccccc3oc2ccc1
• Title of publication: A color-tunable single-component luminescent molecule with multiple emission centers
• Authors of publication: Chen, Junru; Chen, Xiaojie; Liu, Yanyan; Li, Yang; Zhao, Juan; Yang, Zhiyong; Zhang, Yi; Chi, Zhenguo
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.306 ± 0.0001 Å
• b: 15.1608 ± 0.0002 Å
• c: 22.8838 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2881.66 ± 0.06 ų
• Cell temperature: 294 ± 3 K
• Ambient diffraction temperature: 294 ± 3 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No