Information card for entry 7041101

Structure parameters

• Common name: 3,3,3-Trinitropropan-1-aminium chloride
• Chemical name: 3,3,3-Trinitropropan-1-aminium chloride
• Formula: C3 H9 Cl N4 O7
• Calculated formula: C3 H9 Cl N4 O7
• SMILES: C(CC[NH3+])(N(=O)=O)(N(=O)=O)N(=O)=O.O.[Cl-]
• 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: 6.7434 ± 0.0006 Å
• b: 7.8045 ± 0.0008 Å
• c: 10.0663 ± 0.001 Å
• α: 90.393 ± 0.008°
• β: 98.8 ± 0.008°
• γ: 114.135 ± 0.009°
• Cell volume: 476.36 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No