Information card for entry 2225469

Structure parameters

• Chemical name: 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylquinolinium iodide dihydrate
• Formula: C20 H24 I N O3
• Calculated formula: C20 H24 I N O3
• SMILES: [I-].O(c1ccc(/C=C/c2[n+](c3ccccc3cc2)C)cc1)CC.O.O
• Title of publication: 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylquinolinium iodide dihydrate
• Authors of publication: Fun, Hoong-Kun; Chanawanno, Kullapa; Kobkeatthawin, Thawanrat; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o938 - o939
• a: 8.245 ± 0.0009 Å
• b: 10.6676 ± 0.0012 Å
• c: 12.2492 ± 0.0014 Å
• α: 85.789 ± 0.002°
• β: 70.516 ± 0.002°
• γ: 71.272 ± 0.002°
• Cell volume: 961.21 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes