Information card for entry 2004715

Structure parameters

• Formula: C6 H11 Cl N2 O S
• Calculated formula: C6 H11 Cl N2 O S
• Title of publication: An Unusual C(<i>sp</i>^2^)—H···Cl Interaction in the Solid State: Reinvestigation of 4,6-Dimethylpyrimidine-2-thione Hydrochloride Monohydrate
• Authors of publication: Seth, S.; Das, A. K.; Mak, T. C. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 910 - 913
• a: 14.8793 ± 0.0007 Å
• b: 8.9205 ± 0.0006 Å
• c: 7.2837 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 966.77 ± 0.1 ų
• Cell temperature: 294 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.037
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No