Information card for entry 2017934

Structure parameters

• Chemical name: 2,6-diaminopyrimidin-4(3<i>H</i>)-one monohydrate
• Formula: C4 H8 N4 O2
• Calculated formula: C4 H8 N4 O2
• SMILES: O=c1[nH]c(nc(N)c1)N.O
• Title of publication: Two new polymorphs of 2,6-diaminopyrimidin-4(3<i>H</i>)-one monohydrate
• Authors of publication: Suleiman Gwaram, Nura; Khaledi, Hamid; Mohd Ali, Hapipah; Olmstead, Marilyn M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o6 - o9
• a: 3.9293 ± 0.0003 Å
• b: 8.6611 ± 0.0007 Å
• c: 9.6044 ± 0.0008 Å
• α: 83.111 ± 0.005°
• β: 88.09 ± 0.006°
• γ: 81.479 ± 0.006°
• Cell volume: 320.88 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes