Information card for entry 4031083

Structure parameters

• Common name: 2-fluoro-2,2-dinitroethyl nitrocarbamate
• Chemical name: 2-fluoro-2,2-dinitroethyl nitrocarbamate
• Formula: C3 H3 F N4 O8
• Calculated formula: C3 H3 F N4 O8
• SMILES: C(COC(=O)NN(=O)=O)(N(=O)=O)(N(=O)=O)F
• 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: 14.716 ± 0.003 Å
• b: 5.985 ± 0.0009 Å
• c: 9.6928 ± 0.0012 Å
• α: 90°
• β: 103.728 ± 0.014°
• γ: 90°
• Cell volume: 829.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No