Information card for entry 2213677

Structure parameters

• Chemical name: Triethylammonium 4-aminobenzenesulfonate
• Formula: C12 H22 N2 O3 S
• Calculated formula: C12 H22 N2 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(N)cc1.[NH+](CC)(CC)CC
• Title of publication: Triethylammonium 4-aminobenzenesulfonate
• Authors of publication: Li, Jian; Liang, Zu-Pei; Guo, Huan-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2884 - o2884
• a: 13.003 ± 0.003 Å
• b: 8.7648 ± 0.0019 Å
• c: 13.041 ± 0.003 Å
• α: 90°
• β: 101.053 ± 0.004°
• γ: 90°
• Cell volume: 1458.7 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes