Information card for entry 1549208

Structure parameters

• Formula: C9 H16 O5 S
• Calculated formula: C9 H16 O5 S
• SMILES: S(=O)(=O)([O-])c1cc(c(cc1C)C)C.[OH3+].O
• Title of publication: Synthesis, structure and proton conductivity of 2,4,5-trimethylbenzenesulfonic acid dihydrate
• Authors of publication: Pisareva, A. V.; Shilov, G. V.; Karelin, A. I.; Pisarev, R. V.; Shilova, I. A.; Dobrovolsky, Yu A.; Aldoshin, S. M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 9
• Pages of publication: 7428
• a: 7.7445 ± 0.0003 Å
• b: 7.536 ± 0.0003 Å
• c: 9.9477 ± 0.0004 Å
• α: 90°
• β: 92.123 ± 0.004°
• γ: 90°
• Cell volume: 580.17 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0337
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No