Information card for entry 7033635

Structure parameters

• Common name: Et2NH2DNT
• Formula: C6 H12 N6 O4
• Calculated formula: C6 H12 N6 O4
• SMILES: c1([n-]c(nn1)N(=O)=O)N(=O)=O.C(C)[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: 6.4659 ± 0.0004 Å
• b: 8.9964 ± 0.0006 Å
• c: 18.8357 ± 0.0012 Å
• α: 90°
• β: 99.542 ± 0.001°
• γ: 90°
• Cell volume: 1080.51 ± 0.12 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: 0.0385
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No