Information card for entry 2018081

Structure parameters

• Chemical name: 2,6-diaminopyrimidin-4-one dimethylacetamide solvate (1/1)
• Formula: C8 H15 N5 O2
• Calculated formula: C8 H15 N5 O2
• SMILES: n1c(N)[nH]c(=O)cc1N.CC(=O)N(C)C
• Title of publication: Pseudopolymorphs of 2,6-diaminopyrimidin-4-one and 2-amino-6-methylpyrimidin-4-one: one or two tautomers present in the same crystal
• Authors of publication: Gerhardt, Valeska; Tutughamiarso, Maya; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o179 - o187
• a: 19.1494 ± 0.0013 Å
• b: 7.8704 ± 0.0004 Å
• c: 14.9104 ± 0.0011 Å
• α: 90°
• β: 104.868 ± 0.006°
• γ: 90°
• Cell volume: 2172 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes