Information card for entry 2227433

Structure parameters

• Chemical name: 2-Isopropyl-6-methyl-4-oxo-3,4-dihydropyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate monohydrate
• Formula: C15 H18 N4 O9
• Calculated formula: C15 H18 N4 O9
• SMILES: [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)O.O=c1[nH+]c([nH]c(c1)C)C(C)C.O
• Title of publication: 2-Isopropyl-6-methyl-4-oxo-3,4-dihydropyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate monohydrate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2950 - o2951
• a: 6.6691 ± 0.0003 Å
• b: 11.3831 ± 0.0004 Å
• c: 12.29 ± 0.0005 Å
• α: 89.727 ± 0.002°
• β: 76.771 ± 0.002°
• γ: 76.93 ± 0.002°
• Cell volume: 883.62 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0536
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes