Information card for entry 1558160

Structure parameters

• Chemical name: 2,3-Dimethyl-1<i>H</i>-imidazol-3-ium benzenesulfonate; 1,2-dimethyl-1<i>H</i>-imidazole
• Formula: C16 H22 N4 O3 S
• Calculated formula: C16 H22 N4 O3 S
• Title of publication: 2,3-Dimethyl-1<i>H</i>-imidazol-3-ium benzenesulfonate‒1,2-dimethyl-1<i>H</i>-imidazole co-crystal
• Authors of publication: Cyr, Noah; Zeller, Matthias; Hillesheim, Patrick C.; Mirjafari, Arsalan
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 5
• Pages of publication: x200689
• a: 10.882 ± 0.0006 Å
• b: 8.4029 ± 0.0004 Å
• c: 18.9678 ± 0.0011 Å
• α: 90°
• β: 95.44 ± 0.002°
• γ: 90°
• Cell volume: 1726.61 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0945
• 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: Yes
• Has Fobs: Yes