Information card for entry 7041102

Structure parameters

• Common name: 3,3,3-Trinitropropan-1-aminium nitrate
• Chemical name: 3,3,3-Trinitropropan-1-aminium nitrate
• Formula: C3 H7 N5 O9
• Calculated formula: C3 H7 N5 O9
• SMILES: C(CC[NH3+])(N(=O)=O)(N(=O)=O)N(=O)=O.N(=O)(=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: 5.6622 ± 0.0004 Å
• b: 10.2826 ± 0.0007 Å
• c: 16.2582 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 946.59 ± 0.14 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: 0.0584
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No