Information card for entry 4122417

Structure parameters

• Chemical name: 1-nitrourea
• Formula: C H3 N3 O3
• Calculated formula: C H3 N3 O3
• SMILES: NC(=O)NN(=O)=O
• Title of publication: Tetranitroacetimidic Acid: A High Oxygen Oxidizer and Potential Replacement for Ammonium Perchlorate.
• Authors of publication: Vo, Thao T.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 11934
• a: 4.871 ± 0.0008 Å
• b: 4.871 ± 0.0008 Å
• c: 32.266 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 765.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No