Information card for entry 2223380

Structure parameters

• Common name: Triethylammonium 2,4-dinitrophenylbarbiturate
• Chemical name: Triethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
• Formula: C16 H21 N5 O7
• Calculated formula: C16 H21 N5 O7
• SMILES: C1(=O)NC(=O)C(=C([O-])N1)c1c(cc(cc1)N(=O)=O)N(=O)=O.C(C)[NH+](CC)CC
• Title of publication: Triethylammonium 2,4-dinitrophenylbarbiturate
• Authors of publication: Kalaivani, Doraisamyraja; Malarvizhi, Rangasamy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2548
• a: 29.79 ± 0.0008 Å
• b: 10.4533 ± 0.0003 Å
• c: 11.9606 ± 0.0003 Å
• α: 90°
• β: 97.903 ± 0.001°
• γ: 90°
• Cell volume: 3689.2 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes