Information card for entry 7054786

Structure parameters

• Formula: C8 H8 N8 O9
• Calculated formula: C8 H8 N8 O9
• SMILES: Oc1c(N(=O)=O)c([O-])c(c(c1N(=O)=O)O)N(=O)=O.Nc1n(N)cn[nH+]1
• 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: 10.84 ± 0.002 Å
• b: 6.6164 ± 0.0013 Å
• c: 18.342 ± 0.004 Å
• α: 90°
• β: 92.26 ± 0.03°
• γ: 90°
• Cell volume: 1314.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No