Information card for entry 2238041

Structure parameters

• Chemical name: <i>L</i>-Histidinium <i>p</i>-toluenesulfonate
• Formula: C13 H17 N3 O5 S
• Calculated formula: C13 H17 N3 O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[O-].c1[nH]c(c[nH+]1)C[C@@H](C(=O)[O-])[NH3+]
• Title of publication: <small>L</small>-Histidinium <i>p</i>-toluenesulfonate
• Authors of publication: Muralidharan, Srinivasan; Nagapandiselvi, Perumal; Srinivasan, Thothadri; Gopalakrishnan, Rengasamy; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o804
• a: 5.27 ± 0.0002 Å
• b: 7.3691 ± 0.0003 Å
• c: 38.2042 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1483.67 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes