title: Crystal structures of five 1-alkyl-4-aryl-1,2,4-triazol-1-ium halide salts.
abstract: The asymmetric units for the salts 4-(4-fluoro-phen-yl)-1-isopropyl-1,2,4-triazol-1-ium iodide, C11H13FN3 (+)·I(-), (1), 1-isopropyl-4-(4-methyl-phen-yl)-1,2,4-triazol-1-ium iodide, C12H16N3 (+)·I(-), (2), 1-isopropyl-4-phenyl-1,2,4-triazol-1-ium iodide, C11H14N3 (+)·I(-), (3), and 1-methyl-4-phenyl-1,2,4-triazol-1-ium iodide, C9H10N3 (+)·I(-), (4), contain one cation and one iodide ion, whereas in 1-benzyl-4-phenyl-1,2,4-triazol-1-ium bromide monohydrate, C15H14N3 (+)·Br(-)·H2O, (5), there is an additional single water mol-ecule. There is a predominant C-H⋯X(halide) inter-action for all salts, resulting in a two-dimensional extended sheet network between the triazolium cation and the halide ions. For salts with para-substitution on the aryl ring, there is an additional π-anion inter-action between a triazolium carbon and iodide displayed by the layers. For salts without the para-substitution on the aryl ring, the π-π inter-actions are between the triazolium and aryl rings. The melting points of these salts agree with the predicted substituent inductive effects.
authors.affiliation: Chemistry Department, University of St Thomas, Mail OSS 402, Summit Avenue, St Paul, MN 55105-1079, USA.
authors.forename: Marites A
authors.initials: MA
authors.lastname: Guino-O
authors.affiliation: Chemistry Department, University of St Thomas, Mail OSS 402, Summit Avenue, St Paul, MN 55105-1079, USA.
authors.forename: Meghan O
authors.initials: MO
authors.lastname: Talbot
authors.affiliation: Chemistry Department, University of St Thomas, Mail OSS 402, Summit Avenue, St Paul, MN 55105-1079, USA.
authors.forename: Michael M
authors.initials: MM
authors.lastname: Slitts
authors.affiliation: Chemistry Department, University of St Thomas, Mail OSS 402, Summit Avenue, St Paul, MN 55105-1079, USA.
authors.forename: Theresa N
authors.initials: TN
authors.lastname: Pham
authors.affiliation: Chemistry Department, University of St Thomas, Mail OSS 402, Summit Avenue, St Paul, MN 55105-1079, USA.
authors.forename: Maya C
authors.initials: MC
authors.lastname: Audi
authors.affiliation: Dept of Chemistry and Biochemistry, St. Catherine University, 2004 Randolph Avenue, St Paul, MN 55105, USA.
authors.forename: Daron E
authors.initials: DE
authors.lastname: Janzen
keywords: 1,2,4-triazolium salts; C-H⋯halide inter­actions; crystal structure