Information card for entry 2237523

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Diethylanilinium 5-(5-chloro-2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
• Formula: C20 H20 Cl N5 O7
• Calculated formula: C20 H20 Cl N5 O7
• SMILES: c1(c(cc(c(c1)C1=C([O-])NC(=O)NC1=O)N(=O)=O)N(=O)=O)Cl.CC[NH+](CC)c1ccccc1
• Title of publication: <i>N</i>,<i>N</i>-Diethylanilinium 5-(5-chloro-2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
• Authors of publication: Babykala, R.; Kalaivani, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o398 - o399
• a: 9.804 ± 0.0002 Å
• b: 10.287 ± 0.0002 Å
• c: 11.826 ± 0.0002 Å
• α: 74.727 ± 0.001°
• β: 82.761 ± 0.001°
• γ: 71.817 ± 0.001°
• Cell volume: 1091.87 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1171
• 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