Information card for entry 2203323

Structure parameters

• Chemical name: 4-Hydroxy-6-methyl-2-(sulfonatoethylsulfanyl)pyrimidin-1-ium monohydrate
• Formula: C7 H12 N2 O5 S2
• Calculated formula: C7 H12 N2 O5 S2
• SMILES: [nH+]1c(SCCS(=O)(=O)[O-])nc(O)cc1C.O
• Title of publication: 4-Hydroxy-6-methyl-2-(sulfonatoethylsulfanyl)pyrimidin-1-ium monohydrate
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o376 - o377
• a: 6.1137 ± 0.0002 Å
• b: 11.2202 ± 0.0003 Å
• c: 15.9632 ± 0.0006 Å
• α: 90°
• β: 91.0483 ± 0.0018°
• γ: 90°
• Cell volume: 1094.84 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes