Information card for entry 7060158

Structure parameters

• Formula: C4 H3 Cl N4 O5
• Calculated formula: C4 H3 Cl N4 O5
• SMILES: ClC(N(=O)=O)(c1nc(on1)C)N(=O)=O
• 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: 8.898 ± 0.003 Å
• b: 15.1 ± 0.005 Å
• c: 6.171 ± 0.002 Å
• α: 90°
• β: 97.794 ± 0.009°
• γ: 90°
• Cell volume: 821.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0311
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No