Information card for entry 4133388

Structure parameters

• Formula: C19 H21 N3 O3 S
• Calculated formula: C19 H21 N3 O3 S
• SMILES: S(=O)(=O)([O-])C.N(/C=C(/c1[nH+]cccc1)C#N)C1c2c(cccc2)CCC1
• Title of publication: Multistimuli-Responsive Enaminitrile Molecular Switches Displaying H⁺-Induced Aggregate Emission, Metal Ion-Induced Turn-On Fluorescence, and Organogelation Properties.
• Authors of publication: Ren, Yansong; Xie, Sheng; Svensson Grape, Erik; Inge, A. Ken; Ramström, Olof
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13640 - 13643
• a: 23.609 ± 0.0009 Å
• b: 10.8697 ± 0.0004 Å
• c: 15.2722 ± 0.0006 Å
• α: 90°
• β: 106.999 ± 0.002°
• γ: 90°
• Cell volume: 3748 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No