Information card for entry 2220893

Structure parameters

• Chemical name: 2-Ethyl-6-methylanilinium 4-methylbenzenesulfonate
• Formula: C16 H21 N O3 S
• Calculated formula: C16 H21 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].c1(c(cccc1CC)C)[NH3+]
• Title of publication: 2-Ethyl-6-methylanilinium 4-methylbenzenesulfonate
• Authors of publication: Wu, Tian-Quan; Xia, Lin; Hu, Ai-Xi; Ye, Jiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o368
• a: 15.2514 ± 0.0009 Å
• b: 6.1889 ± 0.0004 Å
• c: 16.9242 ± 0.001 Å
• α: 90°
• β: 102.85 ± 0.001°
• γ: 90°
• Cell volume: 1557.46 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes