Crystal structure of 3-[(3,4-dinitro-1 H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole

Dmitrienko A. O.; Konnov A. A.; Klenov M. S.

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Crystal structure of 3-[(3,4-dinitro-1 H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole

机译：3 - [（3,4-二硝基-1h-P-Pyrazol-1-Y1] -NNO-氮杂氧基] -4-Nitro-1,2,5-恶二唑

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摘要

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) angstrom, b = 14.2198(5) angstrom, c = 19.4264(7) angstrom, V = 2295.66(14) angstrom(3). The molecular conformation contains a weak intramolecular hydrogen bond C-HMIDLINE HORIZONTAL ELLIPSISO-N, and the structure is dominated by weak OMIDLINE HORIZONTAL ELLIPSIS pi and OMIDLINE HORIZONTAL ELLIPSISO contacts.

机译：测定了新型高能密度材料3 - [（3,4-二硝基-1H-吡唑-1-基-1-基）-NNO-偶氮] -4-硝基-1,2,5-恶二唑C5HN9O8的晶体结构及使用实验室粉末衍射数据精制。衍射数据和数据库分析不足以将两个候选结构与解决方案的步骤区分开来。密度泛函理论与周期边界条件优化用于选择正确的边界条件。 3 - [（3,4-二硝基1H-吡唑-1-基）-NNO-氮杂氧] -4-硝基-1,2,5-恶二唑，在空间组PBCA中结晶，A = 8.3104（2）Angstrom，B = 14.2198 （5）Angstrom，C = 19.4264（7）埃，V = 2295.66（14）埃（3）。分子构象含有弱分子内氢键C-Hmidline水平椭圆iso-n，并且该结构由弱Emidline水平椭圆形Pi和Omidline水平椭圆iso接触。

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《Powder diffraction》 |2021年第3期|176-180|共5页
作者
Dmitrienko A. O.; Konnov A. A.; Klenov M. S.;
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作者单位

Moscow MV Lomonosov State Univ Dept Chem 1 Leninskie Gory Moscow 119991 Russia;

Russian Acad Sci ND Zelinsky Inst Organ Chem 47 Leninsky Prosp Moscow 119991 Russia;

Russian Acad Sci ND Zelinsky Inst Organ Chem 47 Leninsky Prosp Moscow 119991 Russia;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
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关键词
Rietveld refinement; DFT calculations; high-energy density materials;

机译：RIETVELD改进;DFT计算;高能密度材料;

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2. 3-(4-Amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole [J] . Molbank . 2014,第2期

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Crystal structure of 3-[(3,4-dinitro-1 H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole

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