Information card for entry 2224910

Structure parameters

• Chemical name: 4,6-Dimethoxy-2-(methylsulfanyl)pyrimidinium chloride
• Formula: C7 H11 Cl N2 O2 S
• Calculated formula: C7 H11 Cl N2 O2 S
• SMILES: S(c1nc(OC)cc(OC)[nH+]1)C.[Cl-]
• Title of publication: 4,6-Dimethoxy-2-(methylsulfanyl)pyrimidinium chloride
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o294
• a: 6.6934 ± 0.0002 Å
• b: 8.4713 ± 0.0002 Å
• c: 8.8123 ± 0.0002 Å
• α: 79.774 ± 0.001°
• β: 87.294 ± 0.001°
• γ: 84.494 ± 0.001°
• Cell volume: 489.23 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes