Information card for entry 7054787

Structure parameters

• Formula: C2 H6 N6 O3
• Calculated formula: C2 H6 N6 O3
• 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: 8.5269 ± 0.0007 Å
• b: 6.265 ± 0.0004 Å
• c: 12.7601 ± 0.0011 Å
• α: 90°
• β: 112.003 ± 0.002°
• γ: 90°
• Cell volume: 632.01 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.113
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2642
• Weighted residual factors for all reflections included in the refinement: 0.3002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No