Information card for entry 2018401

Structure parameters

• Chemical name: 2-ammonio-5-chloro-4-methylbenzenesulfonate 1-methyl-2-pyrrolidone monosolvate
• Formula: C12 H17 Cl N2 O4 S
• Calculated formula: C12 H17 Cl N2 O4 S
• 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: 9.1917 ± 0.0017 Å
• b: 6.9457 ± 0.0011 Å
• c: 11.8265 ± 0.0013 Å
• α: 90°
• β: 105.538 ± 0.007°
• γ: 90°
• Cell volume: 727.4 ± 0.2 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes