Information card for entry 2213218

Structure parameters

• Chemical name: 2-[(E)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1-methylquinolinium iodide monohydrate
• Formula: C19 H20 I N O3
• Calculated formula: C19 H20 I N O3
• SMILES: O.[I-].c12ccccc1ccc(/C=C/c1cc(c(cc1)OC)O)[n+]2C
• Title of publication: 2-[(<i>E</i>)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1-methylquinolinium iodide monohydrate
• Authors of publication: Suchada Chantrapromma; Boonwasana Jindawong; Hoong-Kun Fun; P. S. Patil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2321 - o2323
• a: 6.2412 ± 0.0001 Å
• b: 8.2854 ± 0.0002 Å
• c: 9.1961 ± 0.0002 Å
• α: 68.134 ± 0.001°
• β: 89.424 ± 0.001°
• γ: 87.72 ± 0.001°
• Cell volume: 440.971 ± 0.016 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0148
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes