Crystal structure and theoretical calculations of 1-(4-trifluoromethyl-2,3,5,6-tetrafluorophenyl)-3-benzylimidazolium bromide

Abstract

The salt 1-(4-trifluoromethyl-2,3,5,6-tetrafluorophenyl)-3-benzylimidazolium bromide [(CF₃C₆F₄)NC₃H₃N(CH₂Ph)]⁺·Br^– is crystallized from methanol in the space group P-42₁c of the tetragonal crystal system with unit cell parameters a = b = 21.6531(3) Å, c = 8.1968(2) Å, V = 3843.13(13) ų, Z = 8, d_calc = 1.5732 g/cm³. The structure possesses square channels with a width of ca. 5.2 Å, which accounts for 14% of the volume, and contains one methanol molecule per ion pair. The cation interacts with three bromide ions through an anion–π interaction and two C–H⋯Br^– interactions. These interactions are investigated by DFT calculations.