Information card for entry 2233275

Structure parameters

• Chemical name: Trimethylammonium 2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate
• Formula: C13 H14 N6 O9
• Calculated formula: C13 H14 N6 O9
• SMILES: c1(cc(c(c(c1)N(=O)=O)C1=C([O-])NC(=O)NC1=O)N(=O)=O)N(=O)=O.C[NH+](C)C
• Title of publication: Trimethylammonium 2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate
• Authors of publication: Kalaivani, D.; Buvaneswari, M.; Rajeswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o29 - o30
• a: 11.9828 ± 0.0012 Å
• b: 30.802 ± 0.003 Å
• c: 9.5516 ± 0.0011 Å
• α: 90°
• β: 105.895 ± 0.006°
• γ: 90°
• Cell volume: 3390.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes