Information card for entry 4031085

Structure parameters

• Common name: 2,2-dinitropropyl nitrocarbamate
• Chemical name: 2,2-dinitropropyl nitrocarbamate
• Formula: C4 H6 N4 O8
• Calculated formula: C4 H6 N4 O8
• SMILES: CC(COC(=O)NN(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: Synthesis of Energetic Nitrocarbamates from Polynitro Alcohols and Their Potential as High Energetic Oxidizers.
• Authors of publication: Axthammer, Quirin J.; Krumm, Burkhard; Klapötke, Thomas M
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6329 - 6335
• a: 15.4551 ± 0.0006 Å
• b: 6.2566 ± 0.0002 Å
• c: 9.7445 ± 0.0004 Å
• α: 90°
• β: 105.824 ± 0.004°
• γ: 90°
• Cell volume: 906.55 ± 0.06 ų
• Cell temperature: 173 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No