Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine

Abstract

The crystal structure of the adduct piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate-piperazine-water (2/1/2) shows the existence of a 3,5-dinitrosalicylate dianion (DNSA2-) and a protonated piperazine-1,4-diium cation (PIP2+) along with a piperazine molecule. The formula of the title adduct in the asymmetric unit is 2C4H12N2 2+·2C7H2N2O7 2-·C4H10N2·2H2O with Z = 1. The piperazine ring in the piperazine-1,4-diium cation and in the neutral piperazine molecule adopt chair conformations. All O atoms in the DNSA2- moiety and the water molecule act as hydrogen-bonding acceptors for various intermolecular O - H⋯O, N - H⋯O and C - H⋯O interactions, which stabilize the crystal structure. Various supramolecular architectures formed by the different intermolecular interactions are discussed. The relative contribution of various intermolecular contacts is analysed with the aid of two-dimensional (full and decomposed) fingerprint plots, indicating that H⋯O/O⋯H (50.2%) and H⋯H (36.2%) contacts are the major contributors to the stabilization of the crystal structure.