Information card for entry 2217309

Structure parameters

• Chemical name: 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium iodide monohydrate
• Formula: C16 H20 I N O2
• Calculated formula: C16 H20 I N O2
• SMILES: [I-].O(c1ccc(/C=C/c2[n+](cccc2)C)cc1)CC.O
• Title of publication: 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium iodide monohydrate
• Authors of publication: Chotika Laksana; Pumsak Ruanwas; Suchada Chantrapromma; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o145 - o146
• a: 6.9261 ± 0.0004 Å
• b: 10.1857 ± 0.0006 Å
• c: 11.6303 ± 0.0006 Å
• α: 100.829 ± 0.002°
• β: 97.399 ± 0.002°
• γ: 92.892 ± 0.002°
• Cell volume: 796.81 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0429
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes