Information card for entry 2011559

Structure parameters

• Chemical name: 4,6-Dichloro-2-methylthiopyrimidine
• Formula: C5 H4 Cl2 N2 S
• Calculated formula: C5 H4 Cl2 N2 S
• SMILES: n1c(SC)nc(Cl)cc1Cl
• Title of publication: 4,6-Dichloro-2-(methylthio)pyrimidine
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: e536 - e536
• a: 13.6482 ± 0.0002 Å
• b: 14.1294 ± 0.0002 Å
• c: 14.1343 ± 0.0002 Å
• α: 119.958 ± 0.0007°
• β: 95.9391 ± 0.0006°
• γ: 92.8349 ± 0.0007°
• Cell volume: 2332.6 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes