Information card for entry 1557369

Structure parameters

• Chemical name: 2-Aminoanilinium 4-methylbenzenesulfonate
• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• SMILES: [NH3+]c1c(N)cccc1.S(=O)(=O)([O-])c1ccc(C)cc1
• Title of publication: 2-Aminoanilinium 4-methylbenzenesulfonate
• Authors of publication: Narvekar, Kedar U.; Srinivasan, Bikshandarkoil R.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 2
• Pages of publication: x200230
• a: 14.6392 ± 0.0005 Å
• b: 5.7111 ± 0.0002 Å
• c: 17.5295 ± 0.0006 Å
• α: 90°
• β: 102.349 ± 0.001°
• γ: 90°
• Cell volume: 1431.66 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes