Information card for entry 7055492

Structure parameters

• Formula: C14 H14 N12 O15
• Calculated formula: C14 H14 N12 O15
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O.n1[nH+]cn(N)c1N[NH3+]
• Title of publication: Energetic salts based on 3-hydrazino-4-amino-1,2,4-triazole (HATr): synthesis and properties
• Authors of publication: Wu, Jin-Ting; Zhang, Jian-Guo; Yin, Xin; Wu, Le
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 5414
• a: 8.0048 ± 0.0018 Å
• b: 11.527 ± 0.002 Å
• c: 13.178 ± 0.002 Å
• α: 69.469 ± 0.009°
• β: 73.214 ± 0.009°
• γ: 80.053 ± 0.01°
• Cell volume: 1086.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No