Information card for entry 2018745

Structure parameters

• Chemical name: 6-Amino-2-thiouracil dimethylformamide disolvate
• Formula: C10 H19 N5 O3 S
• Calculated formula: C10 H19 N5 O3 S
• SMILES: N1C(=S)NC(=O)C=C1N.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Five pseudopolymorphs of 6-amino-2-thiouracil: absence of N—H···S hydrogen bonds
• Authors of publication: Hützler, Wilhelm Maximilian; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 93 - 100
• a: 8.0894 ± 0.0016 Å
• b: 12.037 ± 0.003 Å
• c: 15.39 ± 0.003 Å
• α: 89.774 ± 0.019°
• β: 89.466 ± 0.017°
• γ: 76.691 ± 0.017°
• Cell volume: 1458.2 ± 0.6 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: 0.1932
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes