Information card for entry 4031080

Structure parameters

• Common name: 2,2-dinitropropane-1,3-diyl dicarbamate
• Chemical name: 2,2-dinitropropane-1,3-diyl dicarbamate
• Formula: C5 H8 N4 O8
• Calculated formula: C5 H8 N4 O8
• SMILES: C(=O)(N)OCC(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: 15.3762 ± 0.0012 Å
• b: 9.3483 ± 0.0007 Å
• c: 6.8213 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 980.5 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No