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Issue 78, 2019
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1,4-Diazacubane crystal structure rectified as piperazinium

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All 21 [n]-azacubanes are proposed by theoreticians to be stable, however, to-date only the synthesis of 1,4-diazacubane has been reported – as a Ni2+ templated Kagome metal organic framework (MOF). Described herein is the structural reassignment of this Kagome MOF on the basis of deducing the precise experimental procedure, and demonstrating that rather than the formation of 1,4-diazacubane, charge is balanced by disordered piperazinium cations across a twelve-fold symmetry site. Furthermore, quantum chemical calculations reveal that 1,4-diazacubane is unlikely to form under the reported conditions due to unfavorable enthalpies for select hypothetical reactions leading to such a product. This significant structure correction upholds the unconquered synthesis status quo of azacubane.

Graphical abstract: 1,4-Diazacubane crystal structure rectified as piperazinium

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Article information

13 Aug 2019
05 Sep 2019
First published
12 Sep 2019

Chem. Commun., 2019,55, 11751-11753
Article type

1,4-Diazacubane crystal structure rectified as piperazinium

K. S. A. Arachchige, T. Fahrenhorst-Jones, J. M. Burns, H. A. AL-Fayaad, J. N. Behera, C. N. R. Rao, J. K. Clegg and C. M. Williams, Chem. Commun., 2019, 55, 11751
DOI: 10.1039/C9CC06272F

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