Information card for entry 7033636

Structure parameters

• Common name: Et3NHDNT
• Formula: C8 H16 N6 O4
• Calculated formula: C8 H16 N6 O4
• SMILES: c1(nnc([n-]1)N(=O)=O)N(=O)=O.C(C)[NH+](CC)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: 7.0842 ± 0.0005 Å
• b: 9.3195 ± 0.0006 Å
• c: 19.3391 ± 0.0013 Å
• α: 90°
• β: 100.311 ± 0.0011°
• γ: 90°
• Cell volume: 1256.17 ± 0.15 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: 0.0508
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No