Information card for entry 2219309

Structure parameters

• Chemical name: 6-[(Dimethylamino)methyleneamino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione dihydrate
• Formula: C9 H18 N4 O4
• Calculated formula: C9 H18 N4 O4
• SMILES: C1(=O)N(C(=CC(=O)N1C)/N=C/N(C)C)C.O.O
• Title of publication: 6-[(Dimethylamino)methyleneamino]-1,3-dimethylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione dihydrate
• Authors of publication: Das, Subrata; Saikia, Binoy K.; Sridhar, B.; Thakur, Ashim J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1662
• a: 7.131 ± 0.0005 Å
• b: 9.8571 ± 0.0007 Å
• c: 9.916 ± 0.0007 Å
• α: 92.921 ± 0.001°
• β: 101.916 ± 0.001°
• γ: 109.912 ± 0.001°
• Cell volume: 635.62 ± 0.08 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes