Information card for entry 1560297

Structure parameters

• Common name: beta-N,N''-diacetylbiuret
• Chemical name: beta-1,5-diacteyl biuret
• Formula: C6 H9 N3 O4
• Calculated formula: C6 H9 N3 O4
• SMILES: C(=O)(C)NC(=O)NC(=O)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: 4.4215 ± 0.0012 Å
• b: 20.224 ± 0.006 Å
• c: 9.3 ± 0.003 Å
• α: 90°
• β: 93.496 ± 0.006°
• γ: 90°
• Cell volume: 830.1 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No