Information card for entry 2237229

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Diethylanilinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
• Formula: C20 H21 N5 O7
• Calculated formula: C20 H21 N5 O7
• SMILES: O=N(=O)c1cc(N(=O)=O)c(cc1)C1=C([O-])NC(=O)NC1=O.[NH+](c1ccccc1)(CC)CC
• Title of publication: <i>N</i>,<i>N</i>-Diethylanilinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
• Authors of publication: Kalaivani, Doraisamyraja; Mangaiyarkarasi, Govindan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o3 - o4
• a: 8.726 ± 0.0002 Å
• b: 14.293 ± 0.0003 Å
• c: 18.108 ± 0.0005 Å
• α: 106.712 ± 0.001°
• β: 96.49 ± 0.001°
• γ: 97.667 ± 0.001°
• Cell volume: 2116.27 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0616
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes