Information card for entry 1519962

Structure parameters

• Chemical name: Imidazolium toluene-4-sulphonate
• Formula: C10 H12 N2 O3 S
• Calculated formula: C10 H12 N2 O3 S
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])C.c1[nH]cc[nH+]1
• Title of publication: Imidazolium toluene-4-sulphonate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 565
• a: 7.9081 ± 0.0008 Å
• b: 5.687 ± 0.0006 Å
• c: 24.117 ± 0.002 Å
• α: 90°
• β: 98.322 ± 0.007°
• γ: 90°
• Cell volume: 1073.2 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1235
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1697
• 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: No