Information card for entry 1560296

Structure parameters

• Common name: alpha-N,N''-diacetylbiuret
• Chemical name: alpha-1,5-diacetyl biuret
• Formula: C6 H9 N3 O4
• Calculated formula: C6 H9 N3 O4
• SMILES: O=C(NC(=O)NC(=O)C)NC(=O)C
• Title of publication: Polymorphism ofN,N′′-Diacetylbiuret Studied by Solid-State13C and15N NMR Spectroscopy, DFT Calculations, and X-ray Diffraction
• Authors of publication: Macholl, Sven; Lentz, Dieter; Börner, Frank; Buntkowsky, Gerd
• Journal of publication: Chemistry - A European Journal
• Year of publication: 2007
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 6139 - 6149
• a: 12.191 ± 0.002 Å
• b: 5.344 ± 0.0009 Å
• c: 13.545 ± 0.002 Å
• α: 90°
• β: 112.401 ± 0.003°
• γ: 90°
• Cell volume: 815.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No