Information card for entry 2019881

Structure parameters

• Chemical name: 6-Methyl-2-thiouracil‒6-amino-3<i>H</i>-isocytosine‒dimethylformamide (1/1/1)
• Formula: C12 H19 N7 O3 S
• Calculated formula: C12 H19 N7 O3 S
• SMILES: N1C(=S)NC(=O)C=C1C.n1c(N)[nH]c(=O)cc1N.C(=O)N(C)C
• Title of publication: Cocrystals of 6-methyl-2-thiouracil: presence of the acceptor‒donor‒acceptor/donor‒acceptor‒donor synthon
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• a: 7.3559 ± 0.0006 Å
• b: 30.068 ± 0.002 Å
• c: 8.1263 ± 0.0007 Å
• α: 90°
• β: 115.534 ± 0.006°
• γ: 90°
• Cell volume: 1621.8 ± 0.2 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: 0.053
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes