Information card for entry 2237863

Structure parameters

• Common name: <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate
• Chemical name: <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate sesquihydrate
• Formula: C16 H24 N5 O9.5
• Calculated formula: C16 H23 N5 O9.5
• Title of publication: <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate
• Authors of publication: Mangaiyarkarasi, Govindan; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o863 - o864
• a: 9.6003 ± 0.0005 Å
• b: 11.6568 ± 0.0006 Å
• c: 18.1993 ± 0.0009 Å
• α: 90°
• β: 98.066 ± 0.003°
• γ: 90°
• Cell volume: 2016.51 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes