Information card for entry 4518253

Structure parameters

• Formula: C14 H11 N O S
• Calculated formula: C14 H11 N O S
• SMILES: s1c2ccccc2nc1c1c(ccc(c1)C)O
• 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: 5.082 ± 0.0016 Å
• b: 12.179 ± 0.004 Å
• c: 38.766 ± 0.012 Å
• α: 90°
• β: 105.1 ± 0.005°
• γ: 90°
• Cell volume: 2316.5 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No