Information card for entry 2019879

Structure parameters

• Chemical name: 6-Methyl-2-thiouracil‒2,4-diaminopyrimidine‒dimethylformamide (2/1/2)
• Formula: C10 H16 N5 O2 S
• Calculated formula: C10 H16 N5 O2 S
• 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: 14.9786 ± 0.0015 Å
• b: 8.201 ± 0.0011 Å
• c: 22.568 ± 0.002 Å
• α: 90°
• β: 99.899 ± 0.008°
• γ: 90°
• Cell volume: 2731 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes