Information card for entry 7033641

Structure parameters

• Common name: Et2NH2 DNT
• Formula: C6 H12 N6 O4
• Calculated formula: C6 H12 N6 O4
• SMILES: c1([n-]c(N(=O)=O)nn1)N(=O)=O.CC[NH2+]CC
• Title of publication: Synthesis and structural characterization of 3,5-dinitro-1,2,4-triazolates.
• Authors of publication: Haiges, R.; Bélanger-Chabot, G; Kaplan, S. M.; Christe, K. O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 2978 - 2988
• a: 7.3101 ± 0.0009 Å
• b: 8.1876 ± 0.001 Å
• c: 9.947 ± 0.0012 Å
• α: 73.347 ± 0.003°
• β: 73.673 ± 0.002°
• γ: 77.13 ± 0.003°
• Cell volume: 540.79 ± 0.11 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: 0.0292
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No