Synthesis and Crystal Structure of 3-(4-Cyano-3-nitro-1H-pyrazol-5-yl)-4-nitrofurazan: Comparison of the Influence of the NO2 and CN Groups on Crystal Packing and Density by Kyrill Yu. Suponitsky & Kirill V. Strizhenko

Author:Kyrill Yu. Suponitsky & Kirill V. Strizhenko
Format: pdf
Tags: The title compound was synthesized and characterized by IR and NMR spectroscopy and single crystal X-ray diffraction. The analysis of the crystal packing of the title compound and its analog, bearing a nitro group instead of a nitrile one, allowed a direct comparison of two common explosophoric groups: CN and NO2. By using OED-based densification approach, it is shown that the CN group is lighter in mass, less dense, and participates in intermolecular bonding to a lesser extent in comparison to the NO2 group. As a result, the cyano compound has a lower density and a looser crystal packing than the nitro analog., energetic compounds; pyrazole; furazan; single crystal X-ray diffraction; crystal packing analysis; quantum chemical calculations


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