Information card for entry 4133386

Structure parameters

• Formula: C15 H13 N3
• Calculated formula: C15 H13 N3
• SMILES: N(/C=C(\c1ncccc1)C#N)Cc1ccccc1
• 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: 5.5819 ± 0.0002 Å
• b: 9.2612 ± 0.0003 Å
• c: 12.4359 ± 0.0005 Å
• α: 79.19 ± 0.001°
• β: 86.826 ± 0.001°
• γ: 86.365 ± 0.001°
• Cell volume: 629.58 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1112
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No