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

Published online by Cambridge University Press:  06 April 2021

A. O. Dmitrienko Open the ORCID record for A. O. Dmitrienko [Opens in a new window] ,
A. A. Konnov  and
M. S. Klenov
A. O. Dmitrienko*
Affiliation:
Department of Chemistry, M. V. Lomonosov Moscow State University, 1 Leninskie Gory, Moscow119991, Russian Federation
A. A. Konnov
Affiliation:
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Prosp., Moscow119991, Russian Federation
M. S. Klenov
Affiliation:
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Prosp., Moscow119991, Russian Federation
*
a)Author to whom correspondence should be addressed. Electronic mail: dmitrienka@gmail.com
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Abstract

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.

Keywords

Rietveld refinementDFT calculationshigh-energy density materials
Type
New Diffraction Data
Information
Powder Diffraction , Volume 36 , Issue 3 , September 2021 , pp. 176 - 180
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Copyright
Copyright © The Author(s), 2021. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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