Information card for entry 4518252

Structure parameters

• Formula: C15 H11 N O2 S
• Calculated formula: C15 H11 N O2 S
• SMILES: s1c2c(nc1c1c(c(cc(c1)C)C=O)O)cccc2
• 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: 14.061 ± 0.019 Å
• b: 4.73 ± 0.006 Å
• c: 19.56 ± 0.03 Å
• α: 90°
• β: 106.578 ± 0.017°
• γ: 90°
• Cell volume: 1247 ± 3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No