Information card for entry 7248377

Structure parameters

• Formula: C9 H3 Cl3 N4 O5
• Calculated formula: C9 H3 Cl3 N4 O5
• SMILES: ClC(Cl)(Cl)c1onc(n1)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 3-(3,5-Dinitrophenyl)-5-amino-1,2,4-oxadiazole: synthesis, structure and properties of a novel insensitive energetic material
• Authors of publication: Zhao, Binshan; Kuang, Baolong; Sun, Mou; Wang, Tingwei; Zhang, Chao; Xu, Meiqi; Li, Cong; Lu, Zujia; Zhang, Jian-guo
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 19
• Pages of publication: 2491 - 2497
• a: 5.424 ± 0.0008 Å
• b: 10.6544 ± 0.0014 Å
• c: 11.243 ± 0.007 Å
• α: 90°
• β: 101.4 ± 0.03°
• γ: 90°
• Cell volume: 636.9 ± 0.4 ų
• Cell temperature: 120.1 ± 0.2 K
• Ambient diffraction temperature: 120.1 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No