Information card for entry 2014996

Structure parameters

• Common name: 3,5-Dimethyl-1,3,5-oxadiazane-2,4,6-trione
• Chemical name: 3,5-Dimethyl-1,3,5-oxadiazane-2,4,6-trione
• Formula: C5 H6 N2 O4
• Calculated formula: C5 H6 N2 O4
• SMILES: O=C1N(C)C(=O)OC(=O)N1C
• Title of publication: 3,5-Dimethyl-1,3,5-oxadiazane-2,4,6-trione: short intermolecular contacts determining the crystal packing
• Authors of publication: Geith, Janna; Klapötke, Thomas M.; Mayer, Peter; Schulz, Axel; Weigand, Jan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o545 - o547
• a: 7.7406 ± 0.0007 Å
• b: 14.9682 ± 0.0014 Å
• c: 5.4928 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 636.41 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No