Information card for entry 2019379

Structure parameters

• Chemical name: 5,6-Dimethyl-2-thiouracil‒dimethyl sulfoxide (2/1)
• Formula: C7 H11 N2 O1.5 S1.5
• Calculated formula: C7 H11 N2 O1.5 S1.5
• SMILES: N1C(=S)NC(=O)C(C)=C1C.CS(=O)C
• 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: 8.1597 ± 0.0014 Å
• b: 22.612 ± 0.003 Å
• c: 10.5576 ± 0.0017 Å
• α: 90°
• β: 105.459 ± 0.013°
• γ: 90°
• Cell volume: 1877.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No