Information card for entry 4031084

Structure parameters

• Common name: 2,2-dinitropropane-1,3-diyl bis(nitrocarbamate)
• Chemical name: 2,2-dinitropropane-1,3-diyl bis(nitrocarbamate)
• Formula: C5 H6 N6 O12
• Calculated formula: C5 H6 N6 O12
• SMILES: O(C(=O)NN(=O)=O)CC(N(=O)=O)(N(=O)=O)COC(=O)NN(=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: 10.1269 ± 0.0005 Å
• b: 9.6783 ± 0.0004 Å
• c: 26.0397 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2552.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0762
• 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