Information card for entry 7054788

Structure parameters

• Formula: C6 H8 N8 O4
• Calculated formula: C6 H8 N8 O4
• SMILES: C(=O)(c1c(C(=O)[O-])[nH]nn1)O.c1(N)n(cn[nH+]1)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: 5.101 ± 0.0004 Å
• b: 7.9797 ± 0.0006 Å
• c: 24.095 ± 0.002 Å
• α: 90°
• β: 91.788 ± 0.002°
• γ: 90°
• Cell volume: 980.3 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No