Molecular complexes of 3-amino-1,2,4-triazole: The crystal structure of 3-amino-1,2,4-triazolium 5-nitrofuran-2-carboxylate


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Abstract

3-Amino-1,2,4-triazolium (3-AT) 5-nitrofuran-2-carboxylate has been prepared and its x-ray crystal structure reported (a = 12.363(3) Å, b = 12.5720(10) Å, c = 12.8550(10) Å, Pbca, orthorhombic, Z = 8, and Dc = 1.604 mg m−3). The solid-state packing of this organic acid-base salt consists of a three-dimensional hydrogen-bonded network which exhibits a cage-like repeat unit involving both the N(2)–H and N(4)–H sites of 3-AT. A review of five such structures reveals that in all cases the carboxylate groups interact with either of these sites [and the N(31)H2] and form a R22(8) graph set interaction. Analysis of all 3-AT complexes which form this interaction reveals that the hydrogen-bonding distances between the non-hydrogen atoms are not equal [av. 2.712(5) Å and 2.897(5) Å], with the shorter distance being the interaction between the heterocyclic nitrogen and the corresponding carboxylate oxygen. Furthermore, a review of the interactive modes of all 3-AT adducts has been undertaken.

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