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

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

Journal

Powder Diffraction
ISSN: 1945-7413 , E-ISSN: 0885-7156

Output data

Year: 2021, Volume: 36, Number: 3, Pages: 176-180 Pages count : 5 DOI: 10.1017/s0885715621000233

Authors

Dmitrienko A.O. ¹ , Konnov A.A. ² , Klenov M.S. ²

Affiliations

1	Department of Chemistry, M. V. Lomonosov Moscow State University, 1 Leninskie Gory, Moscow 119991, Russian Federation
2	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Prosp., Moscow 119991, Russian Federation

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.

Dmitrienko A.O. , Konnov A.A. , Klenov M.S.
Crystal structure of 3-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole
Powder Diffraction. 2021. V.36. N3. P.176-180. DOI: 10.1017/s0885715621000233 WOS Scopus OpenAlex

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