Information card for entry 2018079

Structure parameters

• Chemical name: 2,6-diaminopyrimidin-4-one
• Formula: C4 H6 N4 O
• Calculated formula: C4 H6 N4 O
• SMILES: n1c(N)[nH]c(=O)cc1N
• 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: 7.715 ± 0.0009 Å
• b: 9.7229 ± 0.0007 Å
• c: 7.4514 ± 0.0008 Å
• α: 90°
• β: 114.453 ± 0.008°
• γ: 90°
• Cell volume: 508.81 ± 0.09 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: 0.0482
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes