Information card for entry 2223786

Structure parameters

• Chemical name: 4-[(4-Diethylamino-2-hydroxybenzylidene)ammonio]-3-methylbenzenesulfonate
• Formula: C18 H22 N2 O4 S
• Calculated formula: C18 H22 N2 O4 S
• SMILES: S(=O)(=O)([O-])c1cc(c(/[NH+]=C/c2c(O)cc(N(CC)CC)cc2)cc1)C
• Title of publication: 4-[(4-Diethylamino-2-hydroxybenzylidene)ammonio]-3-methylbenzenesulfonate
• Authors of publication: Tai, Xi-Shi; Zhao, Zeng-Bing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2843
• a: 8.23 ± 0.009 Å
• b: 12.143 ± 0.014 Å
• c: 18.96 ± 0.02 Å
• α: 90°
• β: 96.848 ± 0.019°
• γ: 90°
• Cell volume: 1881 ± 4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No