Information card for entry 4031081

Structure parameters

• Common name: 2,2-dinitropropyl carbamate
• Chemical name: 2,2-dinitropropyl carbamate
• Formula: C4 H7 N3 O6
• Calculated formula: C4 H7 N3 O6
• SMILES: CC(COC(=O)N)(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: 13.471 ± 0.003 Å
• b: 6.399 ± 0.0007 Å
• c: 9.737 ± 0.0013 Å
• α: 90°
• β: 106.543 ± 0.018°
• γ: 90°
• Cell volume: 804.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No