Information card for entry 2020576

Structure parameters

• Chemical name: Pyrimidine-2,4-diamine‒1,4-dioxane (2/1)
• Formula: C6 H10 N4 O
• Calculated formula: C6 H10 N4 O
• SMILES: C1OCCOC1.c1(nccc(n1)N)N.c1(nccc(n1)N)N
• 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: 7.6282 ± 0.0014 Å
• b: 7.2157 ± 0.0009 Å
• c: 13.879 ± 0.002 Å
• α: 90°
• β: 102.243 ± 0.015°
• γ: 90°
• Cell volume: 746.6 ± 0.2 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: 0.0406
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes