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Crystal structure of 3,3′-(E)-diazene-1,2-diylbis{4-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-1,2,5-oxadiazole}

Published online by Cambridge University Press:  30 March 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, Leninskie Gory, 119991 Moscow, Russian Federation
A. A. Konnov
Affiliation:
N. D. Zelinsky Institute of Organic Chemistry Russian Academy of Sciences, Leninsky Prosp. 47, 119991 Moscow, Russian Federation
M. S. Klenov
Affiliation:
N. D. Zelinsky Institute of Organic Chemistry Russian Academy of Sciences, Leninsky Prosp. 47, 119991 Moscow, 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′-(E)diazene-1,2-diylbis{4-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-1,2,5-oxadiazole} (C10H2N18O12) was determined and refined using laboratory powder diffraction data. The title compound crystallizes in space group P21/c with a = 9.5089(3) Å, b = 11.6331(4) Å, c = 10.6270(3) Å, β = 116.2370(12), V = 1054.43(6) Å3. The asymmetric unit contains half of the molecule. The molecular conformation contains a weak intramolecular hydrogen bond C–H⋯O–N, both nitro groups are disordered, and the structure is dominated by weak O⋯π and O⋯O contacts.

Keywords

Rietveld refinementDFT calculationshigh-energy density materials

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Type
Data Report
Information
Powder Diffraction , Volume 36 , Issue 2 , June 2021 , pp. 134 - 139
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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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