Information card for entry 2233418

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 5-(5-chloro-2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate hemihydrate
• Formula: C16 H21 Cl N5 O8.5
• Calculated formula: C16 H21 Cl N5 O8.5
• Title of publication: <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 5-(5-chloro-2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate hemihydrate
• Authors of publication: Babykala, Rajamanickam; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o541
• a: 12.3775 ± 0.0007 Å
• b: 12.8109 ± 0.0008 Å
• c: 13.5834 ± 0.0009 Å
• α: 101.497 ± 0.004°
• β: 99.142 ± 0.003°
• γ: 99.718 ± 0.003°
• Cell volume: 2038.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes