Information card for entry 2019880

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidinium 6-methyl-2-thiouracilate‒6-methyl-2-thiouracil‒dimethylformamide (1/1/1)
• Formula: C20 H33 N11 O4 S2
• Calculated formula: C20 H33 N11 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: 8.268 ± 0.0008 Å
• b: 6.6 ± 0.0004 Å
• c: 25.043 ± 0.002 Å
• α: 90°
• β: 98.887 ± 0.007°
• γ: 90°
• Cell volume: 1350.16 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes