Information card for entry 1551380

Structure parameters

• Formula: C24 H20 F N3 S
• Calculated formula: C24 H20 F N3 S
• SMILES: s1c(ccc1c1ccc(F)cc1)/C(=C1\N=C(NC(C)(C)C)c2c1cccc2)C#N
• Title of publication: Assembly of 1H-Isoindole Derivatives by Selective Carbon-Nitrogen Triple Bond Activation: Access to Aggregation-Induced Emission Fluorophores for Lipid Droplets Imaging
• Authors of publication: Jiang, Huanfeng; He, Dandan; Zhuang, Zeyan; Wang, Xu; Li, Jiawei; Li, Jianxiao; Wu, Wanqing; Zhao, Zujin; Tang, Ben Zhong
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.5246 ± 0.0001 Å
• b: 15.58 ± 0.0001 Å
• c: 9.8171 ± 0.0001 Å
• α: 90°
• β: 100.207 ± 0.001°
• γ: 90°
• Cell volume: 2035.86 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.049
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No