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Issue 19, 2017
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Crystal packing of cubane and its nitryl-derivatives: a case of the discrete dependence of packing densities on substituent quantities

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Abstract

The dependence of discrete crystal density (dc) of a series of cubane and its nitro derivatives on the nitro group amount was understood via analogically analyzing their crystal packing. It was found that dc does not successively increase with the increase in the hydrogen atoms replacement by nitro groups because the intermolecular interactions that strongly influence the crystal packing vary from H⋯H to H⋯O and O⋯O interactions, with weak to strong and weak strength, respectively. The relatively low dc of octanitrocubane (less than that of 1,2,3,4,5,6,8-heptanitrocubane) is thought to be clearly due to the replacement of all the hydrogen atoms by nitro groups, rendering O⋯O interactions to be completely predominant and unfavorable for closer packing, i.e., they have a lower packing coefficient. This deduction from the crystal packing of a series of analogues of nitrocubane derivatives to understand the observed dc can be seen as a prototype to understand the crystal packing and provide a foundation for designing new CHNO explosives, in which H⋯O and O⋯O interactions are usually prevalent. Moreover, it was proposed that a specific quantity of hydrogen atoms is usually indispensable to achieve a high dc value for CHNO energetic crystals.

Graphical abstract: Crystal packing of cubane and its nitryl-derivatives: a case of the discrete dependence of packing densities on substituent quantities

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Publication details

The article was received on 11 Mar 2017, accepted on 07 Apr 2017 and first published on 07 Apr 2017


Article type: Paper
DOI: 10.1039/C7CE00489C
Citation: CrystEngComm, 2017,19, 2644-2652
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    Crystal packing of cubane and its nitryl-derivatives: a case of the discrete dependence of packing densities on substituent quantities

    X. He, X. Wei, Y. Ma, Z. Lu and C. Zhang, CrystEngComm, 2017, 19, 2644
    DOI: 10.1039/C7CE00489C

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