Information card for entry 2020556

Structure parameters

• Chemical name: 2,4-Diaminopyrimidinium 6-propyl-2-thiouracilate‒2,4-diaminopyrimidine‒<i>N</i>,<i>N</i>-dimethylacetamide‒water (1/1/1/1)
• Formula: C19 H33 N11 O3 S
• Calculated formula: C19 H33 N11 O3 S
• Title of publication: 6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• a: 7.9688 ± 0.001 Å
• b: 11.2412 ± 0.0015 Å
• c: 14.6144 ± 0.0019 Å
• α: 109.442 ± 0.01°
• β: 92.075 ± 0.011°
• γ: 100.877 ± 0.011°
• Cell volume: 1205.4 ± 0.3 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: 0.0533
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes