The title compound, C6H15N 3·0.5H2O, crystallizes in the high-symmetry trigonal space group P3c1. This is, after more than 30 years of effort on this compound, the first reported structure of the free base of this macrocycle. Six N-H⋯O hydrogen bonds are formed between the water O atom occupying a special site at the origin and N atoms of six neighbouring 1,4,7-triazacyclononane molecules.
|Acta Crystallographica Section E: Structure Reports Online
|Published - Feb 2005