Information card for entry 2019378

Structure parameters

• Chemical name: 5,6-Dimethyl2-thiouracil‒dimethylacetamide (2/1)
• Formula: C16 H25 N5 O3 S2
• Calculated formula: C16 H25 N5 O3 S2
• Title of publication: N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' <i>R</i>^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 241 - 249
• a: 8.0876 ± 0.0014 Å
• b: 11.1034 ± 0.0017 Å
• c: 11.9115 ± 0.0017 Å
• α: 80.017 ± 0.012°
• β: 70.979 ± 0.012°
• γ: 75.575 ± 0.013°
• Cell volume: 974.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No