Information card for entry 7248378

Structure parameters

• Formula: C8 H5 N5 O5
• Calculated formula: C8 H5 N5 O5
• SMILES: o1nc(nc1N)c1cc(N(=O)=O)cc(c1)N(=O)=O
• 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: 6.8806 ± 0.0004 Å
• b: 14.1354 ± 0.0008 Å
• c: 10.3877 ± 0.0005 Å
• α: 90°
• β: 103.677 ± 0.005°
• γ: 90°
• Cell volume: 981.66 ± 0.09 ų
• Cell temperature: 116.7 ± 0.9 K
• Ambient diffraction temperature: 116.7 ± 0.9 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No