Information card for entry 1563165

Structure parameters

• Formula: C18 H12 O3 S
• Calculated formula: C18 H12 O3 S
• SMILES: S(=O)(=O)(c1cc2oc3c(c2cc1)cccc3)c1ccccc1
• 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: 11.44 ± 0.002 Å
• b: 7.6431 ± 0.0014 Å
• c: 16.451 ± 0.003 Å
• α: 90°
• β: 95.999 ± 0.006°
• γ: 90°
• Cell volume: 1430.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1672
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No