Two-Dimensional Hydrogen-Bonded Crystal Structure, Hirshfeld Surface Analysis and Morphology Prediction of a New Polymorph of 1H-Nicotineamidium Chloride Salt

Abstract

A new polymorph of 1H-nicotineamidium chloride salt, (C6H7N2O)+·Cl−, was grown by slow evaporation at room temperature. It crystallizes in the monoclinic space group P21/m. The crystal structure study shows that the organic cations (C6H7N2O)+ and chloride anions are organized into 2D-layers packed along the b-axis. The structural components interact by N−H···O, N−H···Cl and C−H···Cl hydrogen bonds building up a two-dimensional network. The protonated organic cations and the chloride anions show a π−Cl− interaction enhancing stability to the crystal structure. A description of the hydrogen-bonding network and comparison with similar related compounds of nicotinamide and isonicotineamide are presented. The bulk morphology was also predicted and it was found that the simulated morphology predicted by Bravais−Friedel−Donnay−Harker (BFDH) model matches with the morphology of as grown single crystal. Moreover, to illustrate the intermolecular interactions in the new studied polymorph, we report also the analysis of the Hirshfeld surface and its fingerprint polts.

Keywords

• crystal structure
• new polymorph
• 1h-nicotineamide
• hirshfeld surface analysis
• bfdh morphology prediction