Information card for entry 2018080

Structure parameters

• Chemical name: 2,6-diaminopyrimidin-4-one dimethylformamide solvate hydrate (3/4/1)
• Formula: C8 H16 N5.33 O2.67
• Calculated formula: C8 H16 N5.33333 O2.66667
• 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: 7.4417 ± 0.0006 Å
• b: 25.3217 ± 0.0018 Å
• c: 9.8578 ± 0.0007 Å
• α: 90°
• β: 108.476 ± 0.006°
• γ: 90°
• Cell volume: 1761.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes