Information card for entry 2235839

Structure parameters

• Common name: Triethylammonium 1,3-dimethyl-5-(2,4,6-trinitrophenyl)barbiturate
• Chemical name: Triethylammonium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitrophenyl)- 1,2,3,6-tetrahydropyrimidin-4-olate
• Formula: C18 H24 N6 O9
• Calculated formula: C18 H24 N6 O9
• SMILES: c1(cc(cc(c1C1=C([O-])N(C(=O)N(C1=O)C)C)N(=O)=O)N(=O)=O)N(=O)=O.C(C)[NH+](CC)CC
• Title of publication: Triethylammonium 1,3-dimethyl-5-(2,4,6-trinitrophenyl)barbiturate
• Authors of publication: Rajamani, Kulandaiya; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2395
• a: 10.967 ± 0.005 Å
• b: 20.301 ± 0.005 Å
• c: 11.072 ± 0.005 Å
• α: 90 ± 0.005°
• β: 119.268 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2150.4 ± 1.5 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: 0.0507
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes