Information card for entry 2018402

Structure parameters

• Chemical name: 2-ammonio-5-chloro-4-methylbenzenesulfonate dimethyl sulfoxide monosolvate
• Formula: C9 H14 Cl N O4 S2
• Calculated formula: C9 H14 Cl N O4 S2
• SMILES: Clc1c(cc([NH3+])c(S(=O)(=O)[O-])c1)C.S(=O)(C)C
• Title of publication: 2-Ammonio-5-chloro-4-methylbenzenesulfonate, its 1-methyl-2-pyrrolidone and dimethyl sulfoxide monosolvates and a corrected structure of 2,2'-(1,4-phenylene)di(4,5-dihydroimidazolium) bis(4-aminobenzenesulfonate) dihydrate
• Authors of publication: Bekö, Sándor L.; Bats, Jan W.; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o45 - o50
• a: 6.0394 ± 0.0012 Å
• b: 9.4441 ± 0.0014 Å
• c: 11.8044 ± 0.0016 Å
• α: 71.078 ± 0.011°
• β: 89.466 ± 0.016°
• γ: 81.207 ± 0.017°
• Cell volume: 628.83 ± 0.19 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes