Information card for entry 4133387

Structure parameters

• Formula: C18 H17 N3
• Calculated formula: C18 H17 N3
• SMILES: n1ccccc1/C(=C\NC1c2c(cccc2)CCC1)C#N
• 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: 7.9989 ± 0.0003 Å
• b: 8.2629 ± 0.0003 Å
• c: 11.7753 ± 0.0004 Å
• α: 75.035 ± 0.002°
• β: 78.866 ± 0.002°
• γ: 84.766 ± 0.002°
• Cell volume: 737.03 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No