Information card for entry 7060157

Structure parameters

• Formula: C4 H8 N6 O5
• Calculated formula: C4 H8 N6 O5
• SMILES: o1nc(nc1C)C(=N([O-])=O)N(=O)=O.N[NH3+]
• Title of publication: Synthesis and properties of gem-dinitro energetic salts based on 1,2,4-oxadiazole with low impact sensitivity
• Authors of publication: Lu, Tian; He, Yuna; Song, Jia; Hou, Zhengwen; Yin, Hongquan; Fan, Guijuan; Chen, Fu-Xue
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 526 - 529
• a: 8.2956 ± 0.0007 Å
• b: 8.4968 ± 0.0007 Å
• c: 12.4697 ± 0.0011 Å
• α: 90°
• β: 95.072 ± 0.003°
• γ: 90°
• Cell volume: 875.5 ± 0.13 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: 0.1019
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.2562
• Weighted residual factors for all reflections included in the refinement: 0.2576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No