Information card for entry 2213025

Structure parameters

• Chemical name: 4-[(E)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1-methylpyridinium iodide monohydrate
• Formula: C15 H18 I N O3
• Calculated formula: C15 H18 I N O3
• SMILES: Oc1c(OC)ccc(/C=C/c2cc[n+](cc2)C)c1.[I-].O
• Title of publication: 4-[(<i>E</i>)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1-methylpyridinium iodide monohydrate
• Authors of publication: Suchada Chantrapromma; Boonwasana Jindawong; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o2020 - o2022
• a: 8.1791 ± 0.0001 Å
• b: 17.9508 ± 0.0002 Å
• c: 10.3967 ± 0.0001 Å
• α: 90°
• β: 93.32 ± 0.001°
• γ: 90°
• Cell volume: 1523.9 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes