Information card for entry 2235086

Structure parameters

• Chemical name: Propanaminium <i>p</i>-toluenesulfonate
• Formula: C10 H17 N O3 S
• Calculated formula: C10 H17 N O3 S
• SMILES: CCC[NH3+].Cc1ccc(cc1)S(=O)(=O)[O-]
• Title of publication: Propanaminium <i>p</i>-toluenesulfonate
• Authors of publication: Jin, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1648
• a: 5.6682 ± 0.0011 Å
• b: 7.3927 ± 0.0015 Å
• c: 13.817 ± 0.003 Å
• α: 93.81 ± 0.03°
• β: 94.22 ± 0.03°
• γ: 91.27 ± 0.03°
• Cell volume: 575.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0957
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes