Information card for entry 7054785

Structure parameters

• Formula: C8 H8 N8 O7
• Calculated formula: C8 H8 N8 O7
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.n1[nH]c([n+](N)c1)N
• Title of publication: 3,4-Diamino-1,2,4-triazole based energetic salts: synthesis, characterization, and energetic properties
• Authors of publication: Wu, Jin-Ting; Zhang, Jian-Guo; Yin, Xin; Cheng, Zi-Yuan; Xu, Cai-Xia
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5265
• a: 13.797 ± 0.004 Å
• b: 6.5463 ± 0.0019 Å
• c: 14.572 ± 0.005 Å
• α: 90°
• β: 103.617 ± 0.004°
• γ: 90°
• Cell volume: 1279.1 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No