Information card for entry 7114621

Structure parameters

• Formula: C41 H40 Cl N O3 S
• Calculated formula: C41 H40 Cl N O3 S
• SMILES: [Cl-].s1c([nH+]c2c1cc(O)cc2)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
• Title of publication: An AIE-active luminophore with tunable and remarkable fluorescence switching based on the piezo and protonation-deprotonation control
• Authors of publication: Chunping Ma; Bingjia Xu; Gaoyi Xie; Jiajun He; Xie Zhou; Bangyin Peng; Long Jiang; Bin Xu; Wenjing Tian; Zhenguo Chi; Siwei Liu; Yi Zhang; Jiarui Xu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7374
• a: 25.4332 ± 0.0006 Å
• b: 13.2344 ± 0.0003 Å
• c: 10.6949 ± 0.0003 Å
• α: 90°
• β: 96.568 ± 0.002°
• γ: 90°
• Cell volume: 3576.2 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0922
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No