Information card for entry 2217803

Structure parameters

• Common name: DPTS
• Chemical name: 4-(Dimethylamino)pyridinium 4-toluenesulfonate
• Formula: C14 H18 N2 O3 S
• Calculated formula: C14 H18 N2 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.[nH+]1ccc(cc1)N(C)C
• Title of publication: 4-(Dimethylamino)pyridinium 4-toluenesulfonate
• Authors of publication: McAdam, C. John; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o627 - o628
• a: 8.9878 ± 0.0007 Å
• b: 17.5897 ± 0.0012 Å
• c: 9.8202 ± 0.0006 Å
• α: 90°
• β: 111.429 ± 0.003°
• γ: 90°
• Cell volume: 1445.18 ± 0.18 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes