Information card for entry 7041099

Structure parameters

• Common name: 4,4,4-trinitrobutanoic acid
• Chemical name: 4,4,4-trinitrobutanoic acid
• Formula: C4 H5 N3 O8
• Calculated formula: C4 H5 N3 O8
• SMILES: C(CCC(=O)O)(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: 6.1307 ± 0.0003 Å
• b: 16.7082 ± 0.0008 Å
• c: 8.5025 ± 0.0004 Å
• α: 90°
• β: 98.296 ± 0.004°
• γ: 90°
• Cell volume: 861.82 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No