Information card for entry 2009292

Structure parameters

• Common name: EtOOH
• Chemical name: 4,6-Diethoxy-1,3,5-triazin-2(1H)-one
• Formula: C7 H11 N3 O3
• Calculated formula: C7 H11 N3 O3
• SMILES: O=c1[nH]c(OCC)nc(OCC)n1
• Title of publication: 4,6-Diethoxy-1,3,5-triazin-2(1<i>H</i>)-one
• Authors of publication: Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2109 - 2111
• a: 7.393 ± 0.001 Å
• b: 7.736 ± 0.001 Å
• c: 8.679 ± 0.001 Å
• α: 91.01 ± 0.01°
• β: 105.43 ± 0.01°
• γ: 109.98 ± 0.01°
• Cell volume: 446.44 ± 0.11 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: 0.0555
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes