Information card for entry 4031082

Structure parameters

• Common name: 4,4,4-trinitrobutyl carbamate
• Chemical name: 4,4,4-trinitrobutyl carbamate
• Formula: C5 H8 N4 O8
• Calculated formula: C5 H8 N4 O8
• SMILES: C(CCCOC(=O)N)(N(=O)=O)(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: 13.4255 ± 0.0008 Å
• b: 10.2488 ± 0.0006 Å
• c: 7.469 ± 0.0005 Å
• α: 90°
• β: 95.778 ± 0.006°
• γ: 90°
• Cell volume: 1022.48 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No