Information card for entry 2227081

Structure parameters

• Chemical name: (<i>E</i>)-2-[4-(Dimethylamino)styryl]-1-methylpyridinium 4-methylbenzenesulfonate monohydrate
• Formula: C23 H28 N2 O4 S
• Calculated formula: C23 H28 N2 O4 S
• SMILES: [n+]1(ccccc1/C=C/c1ccc(N(C)C)cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O
• Title of publication: (<i>E</i>)-2-[4-(Dimethylamino)styryl]-1-methylpyridinium 4-methylbenzenesulfonate monohydrate
• Authors of publication: Chantrapromma, Suchada; Chanawanno, Kullapa; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1975 - o1976
• a: 7.3469 ± 0.0009 Å
• b: 9.886 ± 0.0012 Å
• c: 15.5541 ± 0.0019 Å
• α: 75.801 ± 0.003°
• β: 79.438 ± 0.003°
• γ: 76.865 ± 0.002°
• Cell volume: 1056.8 ± 0.2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes