Information card for entry 8104752

Structure parameters

• Common name: diaquahydrogen 2,5-dimethylbenzenesulphonate
• Chemical name: diaquahydrogen 2,5-dimethylbenzenesulphonate
• Formula: C8 H14 O5 S
• Calculated formula: C8 H14 O5 S
• Title of publication: The crystal structure of diaquahydrogen 2,5-dimethylbenzenesulphonate, C8H14O5S
• Authors of publication: Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 3
• Pages of publication: 511 - 513
• a: 6.3783 ± 0.0004 Å
• b: 8.263 ± 0.0005 Å
• c: 10.5891 ± 0.0007 Å
• α: 90°
• β: 90.877 ± 0.002°
• γ: 90°
• Cell volume: 558.02 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No