Information card for entry 2019878

Structure parameters

• Chemical name: 6-Methyl-2-thiouracil‒2,4-diaminopyrimidine‒dimethylacetamide (2/1/2)
• Formula: C22 H36 N10 O4 S2
• Calculated formula: C22 H36 N10 O4 S2
• 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: 8.2095 ± 0.0007 Å
• b: 12.8069 ± 0.0011 Å
• c: 14.3391 ± 0.0013 Å
• α: 89.914 ± 0.007°
• β: 76.23 ± 0.007°
• γ: 83.418 ± 0.007°
• Cell volume: 1454.1 ± 0.2 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: 0.0481
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes