Information card for entry 2202516

Structure parameters

• Chemical name: 4-[(4-hydroxy-3-methoxyphenyl)ethenyl]-N-methylpyridinium p-toluenesulfonate
• Formula: C22 H23 N O5 S
• Calculated formula: C22 H23 N O5 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.O(c1cc(ccc1O)/C=C/c1cc[n+](cc1)C)C
• Title of publication: 4-[(4-Hydroxy-3-methoxyphenyl)ethenyl]-<i>N</i>-methylpyridinium <i>p</i>-toluenesulfonate
• Authors of publication: Azhar A. Rahman; Ibrahim Abdul Razak; Hoong-Kun Fun; Pornchai Saenee; Boonwasana Jindawong; Suchada Chantrapromma; Chatchanok Karalai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1798 - o1800
• a: 9.7154 ± 0.0016 Å
• b: 10.4598 ± 0.0017 Å
• c: 10.6997 ± 0.0018 Å
• α: 110.436 ± 0.004°
• β: 94.184 ± 0.004°
• γ: 98.581 ± 0.003°
• Cell volume: 998.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0693
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes