Information card for entry 2009440

Structure parameters

• Chemical name: 1,3,5-Triethylperhydro-1,3,5-triazine-2,4,6-trione
• Formula: C9 H15 N3 O3
• Calculated formula: C9 H15 N3 O3
• SMILES: CCN1C(=O)N(CC)C(=O)N(C1=O)CC
• Title of publication: 1,3,5-Triethyl-1,3,5-triazine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione, C~9~H~15~N~3~O~3~
• Authors of publication: Hornish, Michael J.; Watt, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 263 - 265
• a: 7.845 ± 0.001 Å
• b: 8.16 ± 0.001 Å
• c: 16.84 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1078 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.078
• Goodness-of-fit parameter for all reflections: 1.57
• Goodness-of-fit parameter for significantly intense reflections: 1.57
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No