The crystal structure of a novel high-energy density material 3-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole C5HN9O8 was determined and refined using laboratory powder diffraction data. The diffraction data and database analysis were insufficient to distinguish two candidate structures from the solution step. Density functional theory with periodic boundary conditions optimizations were used to choose the correct one. 3-[(3,4-Dinitro1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole crystallizes in space group Pbca with a = 8.3104(2) Å, b = 14.2198(5) Å, c = 19.4264(7) Å, V = 2295.66(14) Å3. The molecular conformation contains a weak intramolecular hydrogen bond C–H⋯O–N, and the structure is dominated by weak O⋯π and O⋯O contacts.

中文翻译：

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3-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole 的晶体结构

一种新型高能量密度材料3-[(3,4-dinitro-1)的晶体结构H-吡唑-1-基)-NNO-偶氮基]-4-硝基-1,2,5-恶二唑 C5氢化物9○8使用实验室粉末衍射数据确定和改进。衍射数据和数据库分析不足以从求解步骤中区分两种候选结构。具有周期性边界条件优化的密度泛函理论用于选择正确的边界条件。3-[(3,4-二硝基1H-吡唑-1-基)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole 在空间群中结晶铅酸铅和一种= 8.3104(2) 埃，b= 14.2198(5) 埃，C= 19.4264(7) 埃，五= 2295.66(14) Å3. 分子构象含有弱分子内氢键C-H⋯O-N，结构以弱O⋯π和O⋯O接触为主。