Information card for entry 2242767

Structure parameters

• Chemical name: 4-{2-[4-(Diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium 4-methoxybenzene-1-sulfonate monohydrate
• Formula: C25 H32 N2 O5 S
• Calculated formula: C25 H32 N2 O5 S
• SMILES: C[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(CC)CC.COc1ccc(cc1)S(=O)(=O)[O-].O
• Title of publication: Crystal structures of two stilbazole derivatives: bis{(<i>E</i>)-4-[4-(diethylamino)styryl]-1-methylpyridin-1-ium} tetraiodidocadmium(II) and (<i>E</i>)-4-[4-(diethylamino)styryl]-1-methylpyridin-1-ium 4-methoxybenzenesulfonate monohydrate
• Authors of publication: Antony, Priya; Inglebert, S. Antony; Ramaclus, Jerald V.; Sundaram, S. John; Sagayaraj, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1891 - 1894
• a: 8.2481 ± 0.0006 Å
• b: 9.7963 ± 0.0009 Å
• c: 15.5409 ± 0.0014 Å
• α: 94.283 ± 0.005°
• β: 101.647 ± 0.005°
• γ: 99.112 ± 0.005°
• Cell volume: 1206.93 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1565
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes