Information card for entry 2020580

Structure parameters

• Common name: 2,4-Diaminopyrimidinium 2-thiobarbiturate‒<i>N</i>,<i>N</i>-dimethylformamide (1/2)
• Chemical name: 2,4-Diaminopyrimidinium 4,6-dioxo-2-sulfanylidenepyrimidin-5-ide‒<i>N</i>,<i>N</i>-dimethylformamide (1/2)
• Formula: C14 H24 N8 O4 S
• Calculated formula: C14 H24 N8 O4 S
• Title of publication: One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine
• 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: 9
• a: 8.0115 ± 0.0009 Å
• b: 19.2213 ± 0.0014 Å
• c: 12.9531 ± 0.0013 Å
• α: 90°
• β: 90.23 ± 0.008°
• γ: 90°
• Cell volume: 1994.7 ± 0.3 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: 0.0552
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes