Information card for entry 2020579

Structure parameters

• Common name: 2,4-Diaminopyrimidinium barbiturate
• Chemical name: 2,4-Diaminopyrimidinium 2,4,6-trioxopyrimidin-5-ide
• Formula: C8 H10 N6 O3
• Calculated formula: C8 H10 N6 O3
• SMILES: N1C(=O)NC(=O)C=C1[O-].[nH+]1c(N)nc(N)cc1
• 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: 4.6822 ± 0.0007 Å
• b: 15.948 ± 0.003 Å
• c: 13.514 ± 0.002 Å
• α: 90°
• β: 90.24 ± 0.013°
• γ: 90°
• Cell volume: 1009.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes