2,5,8,11-Tetramethyl-2,5,8,11-tetraazadodecane-2,11-diium bis[hydroxytris(pentafluorophenyl)borate] benzene 2.5-solvate

Abstract

The title compound of overall stoichiometry, C12H32N42+·2C18HBF15O−·2.5C6H6, crystallizes in the triclinic space group P\overline{1} and the stoichiometry of the asymmetric unit consists of two [C12H32N4]2+ dications, two [C18HBF15O]− anions, and 2.5 molecules of benzene as solvate. The dications are both at half occupancy and located on a center of inversion, as is one of the benzene solvate molecules. In the two anions the O—H groups participate in different hydrogen-bonding schemes. In anion A, the OH group participates in a bifurcated 2R22(6) scheme with F atoms on different rings of an adjacent hydroxy[tris(pentafluorophenyl)]borate moiety with an additional N—H...O hydrogen bond with a dication. For anion B, the OH group participates in a single O—H...F R22(6) scheme. In addition, there are both O—H...N and N—H...O hydrogen bonds involving dication D and anion B in an R22(7) motif. There are numerous C—H...π interactions between the dications and all the three benzene solvate molecules. For solvate 3, the C—H...π interactions are on both sides of the benzene ring and link both dications and solvate into a linear chain in the c-axis direction.

Keywords

• crystal structure
• hydroxy[tris(pentafluorophenyl)]borate anions
• strong lewis acid
• frustrated lewis pairs
• amine cations