Crystal structure of 3, 3′-(E)-diazene-1, 2-diylbis{4-[(3, 4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-1, 2, 5-oxadiazole}. Issue 2 (June 2021)

• Record Type: Journal Article
• Authors: Dmitrienko, A. O.; Konnov, A. A.; Klenov, M. S.
• Is Part Of: Powder diffraction. Volume 36:Issue 2(2021)
• Page Start: 134
• Page End: 139
• Publication Date: 2021-06
• Subjects: Rietveld refinement, -- DFT calculations, -- high-energy density materials; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715621000208
• Languages: English
• ISSNs: 0885-7156

Abstract

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} (C10 H2 N18 O12 ) was determined and refined using laboratory powder diffraction data. The title compound crystallizes in space group P 21 / 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) Å 3 . 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.