Information card for entry 4518256

Structure parameters

• Formula: C16 H13 N O2 S
• Calculated formula: C16 H13 N O2 S
• SMILES: s1c(c2c(c(cc(c2)C)C=O)OC)nc2c1cccc2
• Title of publication: Color-Tunable and ESIPT-Inspired Solid Fluorophores Based on Benzothiazole Derivatives: Aggregation-Induced Emission, Strong Solvatochromic Effect, and White Light Emission
• Authors of publication: Chen, Yahui; Fang, Yu; Gu, Hao; Qiang, Jian; Li, Haidong; Fan, Jiangli; Cao, Jianfang; Wang, Fang; Lu, Sheng; Chen, Xiaoqiang
• Journal of publication: ACS Applied Materials & Interfaces
• Year of publication: 2020
• a: 7.2703 ± 0.0014 Å
• b: 23.841 ± 0.005 Å
• c: 7.9637 ± 0.0015 Å
• α: 90°
• β: 102.852 ± 0.002°
• γ: 90°
• Cell volume: 1345.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No