Information card for entry 2018400

Structure parameters

• Chemical name: 2-ammonio-5-chloro-4-methylbenzenesulfonate
• Formula: C7 H8 Cl N O3 S
• Calculated formula: C7 H8 Cl N O3 S
• SMILES: Clc1c(cc([NH3+])c(S(=O)(=O)[O-])c1)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: 4.9308 ± 0.0003 Å
• b: 32.364 ± 0.002 Å
• c: 5.4922 ± 0.0004 Å
• α: 90°
• β: 93.654 ± 0.001°
• γ: 90°
• Cell volume: 874.67 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0932
• 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: No
• Has Fobs: Yes