Information card for entry 2019377

Structure parameters

• Chemical name: 5,6-Dimethyl-2-thiouracil‒dimethylformamide (2/1)
• Formula: C15 H23 N5 O3 S2
• Calculated formula: C15 H23 N5 O3 S2
• SMILES: N1C(=S)NC(=O)C(C)=C1C.N1C(=S)NC(=O)C(C)=C1C.C(=O)N(C)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: 8.5895 ± 0.0013 Å
• b: 8.6241 ± 0.0014 Å
• c: 15.35 ± 0.002 Å
• α: 100.404 ± 0.013°
• β: 95.341 ± 0.012°
• γ: 119.496 ± 0.011°
• Cell volume: 951.2 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No