Information card for entry 7054789

Structure parameters

• Formula: C3 H6 N8 O6
• Calculated formula: C3 H6 N8 O6
• SMILES: n1[nH]c([n+](N)c1)N.N(=O)(=O)C(=N([O-])=O)N(=O)=O
• 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: 6.4007 ± 0.0004 Å
• b: 7.6439 ± 0.0005 Å
• c: 10.1075 ± 0.0008 Å
• α: 70.985 ± 0.001°
• β: 87.798 ± 0.002°
• γ: 85.279 ± 0.002°
• Cell volume: 465.92 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1525
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.2824
• Weighted residual factors for all reflections included in the refinement: 0.3047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No