Information card for entry 2005996

Structure parameters

• Chemical name: 1-Methyl-4-(2-(4-hydroxy-3-methoxy phenyl)vinyl) pyridium 4-tolylsulfonate hydrate
• Formula: C22 H25 N O6 S
• Calculated formula: C22 H25 N O6 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.Oc1ccc(cc1OC)/C=C/c1cc[n+](cc1)C.O
• Title of publication: 4'-Hydroxy-3'-methoxy-<i>N</i>-methyl-4-stilbazolium Tosylate Hydrate, C~15~H~16~NO~2~^+^.C~7~H~7~O~3~S^{-^}.H~2~O
• Authors of publication: Zhang, D.-C.; Zhang, T.-Z.; Zhang, Y.-Q.; Fei, Z.-H.; Yu, K.-B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 364 - 365
• a: 10.952 ± 0.001 Å
• b: 19.853 ± 0.002 Å
• c: 10.496 ± 0.001 Å
• α: 90°
• β: 111.45 ± 0.01°
• γ: 90°
• Cell volume: 2124.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.0975
• Goodness-of-fit parameter for all reflections: 0.902
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No