Information card for entry 2219137

Structure parameters

• Chemical name: 4,6-Dimethylpyrimidin-2(1<i>H</i>)-one‒urea‒water (1/1/1)
• Formula: C7 H14 N4 O3
• Calculated formula: C7 H14 N4 O3
• SMILES: c1(=O)nc(C)cc(C)[nH]1.C(=O)(N)N.O
• Title of publication: 4,6-Dimethylpyrimidin-2(1<i>H</i>)-one‒urea‒water (1/1/1)
• Authors of publication: Wu, Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1488
• a: 8.1246 ± 0.0005 Å
• b: 8.4062 ± 0.0005 Å
• c: 8.9268 ± 0.0009 Å
• α: 105.007 ± 0.003°
• β: 103.857 ± 0.003°
• γ: 114.379 ± 0.002°
• Cell volume: 493.05 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes