Information card for entry 2236398

Structure parameters

• Chemical name: 4-Nitroanilinium <i>p</i>-toluenesulfonate
• Formula: C13 H14 N2 O5 S
• Calculated formula: C13 H14 N2 O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[O-].c1(ccc(cc1)N(=O)=O)[NH3+]
• Title of publication: 4-Nitroanilinium <i>p</i>-toluenesulfonate
• Authors of publication: Sivakumar, P. K.; Krishnakumar, M.; Kanagadurai, R.; Chakkaravarthi, G.; Mohankumar, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3059
• a: 6.216 ± 0.005 Å
• b: 30.674 ± 0.004 Å
• c: 7.405 ± 0.005 Å
• α: 90°
• β: 97.048 ± 0.005°
• γ: 90°
• Cell volume: 1401.2 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes