Information card for entry 2203861

Structure parameters

• Common name: 8-aminoquinolinium 4-toluenesulfonate
• Formula: C16 H16 N2 O3 S
• Calculated formula: C16 H16 N2 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.n1cccc2cccc([NH3+])c12
• Title of publication: Quinolin-8-aminium toluene-4-sulfonate
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1257 - o1259
• a: 6.0986 ± 0.0014 Å
• b: 9.893 ± 0.0017 Å
• c: 13.424 ± 0.002 Å
• α: 78.11 ± 0.15°
• β: 79.217 ± 0.016°
• γ: 78.599 ± 0.014°
• Cell volume: 767.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No