Research Article: 3-(3-Cyano­benz­yl)-1-methyl-1H-imidazol-3-ium hexa­fluoro­phosphate

Date Published: February 01, 2012

Publisher: International Union of Crystallography

Author(s): Rosenani A. Haque, Zulikha H. Zetty, Abbas Washeel Salman, Hoong-Kun Fun, Chin Wei Ooi.


In the title compound, C12H12N3+·PF6−, the hexa­fluoro­phosphate anion is disordered over two orientations with refined site occupancies of 0.8071 (17) and 0.1929 (17). The dihedral angle between the imidazole and benzene rings in the cation is 71.26 (7)°. In the crystal, the cations and anions are linked by C—H⋯F and C—H⋯N hydrogen bonds into a three-dimensional network.

Partial Text

For details and applications of N-heterocyclic carbenes, see: Hermann et al. (1997 ▶); Wanzlick & Kleiner (1961 ▶); Hermann & Köcher (1997 ▶); Baker et al. (2007 ▶); Gade & Laponnaz (2007 ▶); Özdemir et al. (2005 ▶); Köcher & Hermann (1997 ▶); Cetinkaya et al. (1997 ▶). For a related structure, see: Haque et al. (2011 ▶). For bond-length data, see: Allen et al. (1987 ▶). For the stability of the temperature controller used in the data collection, see: Cosier & Glazer (1986 ▶).