Information card for entry 7041098

Structure parameters

• Common name: 4,4,4-trinitrobutanamide
• Chemical name: 4,4,4-trinitrobutanamide
• Formula: C4 H6 N4 O7
• Calculated formula: C4 H6 N4 O7
• SMILES: C(CCC(=O)N)(N(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: Convenient synthesis of energetic polynitro materials including (NO2)3CCH2CH2NH3-salts via Michael addition of trinitromethane.
• Authors of publication: Axthammer, Quirin J.; Klapötke, Thomas M; Krumm, Burkhard; Scharf, Regina; Unger, Cornelia C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 18909 - 18920
• a: 6.1081 ± 0.0005 Å
• b: 7.5366 ± 0.0006 Å
• c: 8.8543 ± 0.0007 Å
• α: 80.728 ± 0.007°
• β: 87.505 ± 0.007°
• γ: 88.355 ± 0.006°
• Cell volume: 401.8 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No