Information card for entry 4031086

Structure parameters

• Common name: 4,4,4-trinitrobutyl nitrocarbamate
• Chemical name: 4,4,4-trinitrobutyl nitrocarbamate
• Formula: C5 H7 N5 O10
• Calculated formula: C5 H7 N5 O10
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)CCCOC(=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: 8.569 ± 0.001 Å
• b: 10.803 ± 0.0008 Å
• c: 25.531 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2363.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No