Information card for entry 2227577

Structure parameters

• Chemical name: 2-[(<i>E</i>)-4-(Dimethylamino)styryl]-1-methylpyridinium 4-chlorobenzenesulfonate monohydrate
• Formula: C22 H25 Cl N2 O4 S
• Calculated formula: C22 H25 Cl N2 O4 S
• SMILES: [n+]1(ccccc1/C=C/c1ccc(N(C)C)cc1)C.Clc1ccc(S(=O)(=O)[O-])cc1.O
• Title of publication: 2-[(<i>E</i>)-4-(Dimethylamino)styryl]-1-methylpyridinium 4-chlorobenzenesulfonate monohydrate
• Authors of publication: Fun, Hoong-Kun; Chanawanno, Kullapa; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2992 - o2993
• a: 6.3895 ± 0.0001 Å
• b: 9.8739 ± 0.0002 Å
• c: 17.0074 ± 0.0003 Å
• α: 95.721 ± 0.001°
• β: 90.5 ± 0.001°
• γ: 91.26 ± 0.001°
• Cell volume: 1067.32 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes