Information card for entry 2230492

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate dihydrate
• Formula: C16 H24 N6 O12
• Calculated formula: C16 H24 N6 O12
• SMILES: C1(=O)C(=C([O-])NC(=O)N1)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C(C)[NH+](CCO)CC.O.O
• Title of publication: <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate dihydrate
• Authors of publication: Buvaneswari, Manickam; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1433 - o1434
• a: 8.3792 ± 0.0002 Å
• b: 21.7673 ± 0.0004 Å
• c: 12.0894 ± 0.0002 Å
• α: 90°
• β: 96.118 ± 0.001°
• γ: 90°
• Cell volume: 2192.46 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes