Information card for entry 2200106

Structure parameters

• Chemical name: 4,6-Dichloro-2-methylthio-5-phenylpyrimidine
• Formula: C11 H8 Cl2 N2 S
• Calculated formula: C11 H8 Cl2 N2 S
• SMILES: n1c(SC)nc(Cl)c(c1Cl)c1ccccc1
• Title of publication: 4,6-Dichloro-2-methylthio-5-phenylpyrimidine
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o264 - o265
• a: 7.467 ± 0.002 Å
• b: 16.217 ± 0.003 Å
• c: 19.318 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2339.3 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes