title: 2-(Phenylethyl)ammonium hydrogensquarate hemihydrate: crystal structure, solid-state IR-spectroscopic and theoretical characterization.
abstract: The title compound, 2-(phenylethyl)ammonium hydrogensquarate hemihydrate, was synthesized and structurally and spectroscopically characterized by a single crystal X-ray diffraction and solid-state polarized IR spectroscopy of oriented colloids in a nematic host. The crystal structure consists of two crystallographically independent 2-(phenylethyl)ammonium cations, joined in a 2D hydrogen-bonded network with hydrogensquarate anions and solvent water molecules. Surprisingly, the crystallographically non-equivalent cations exhibit differing pseudo T and G trans configurations.
authors.affiliation: Institut für Umweltforschung, Universität Dortmund, Otto-Hahn-Strasse 6, 44221, Dortmund, Germany. BIvanova@chem.uni-sofia.bg
authors.forename: Bojidarka B
authors.initials: BB
authors.lastname: Ivanova
authors.forename: Rüdiger W
authors.initials: RW
authors.lastname: Seidel
authors.forename: Tsonko
authors.initials: T
authors.lastname: Kolev
authors.forename: William
authors.initials: W
authors.lastname: Sheldrick
authors.forename: Michael
authors.initials: M
authors.lastname: Spiteller
mesh_terms: D003102:Colloids / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D003503:Cyclobutanes / Q000138:chemical synthesis / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D010627:Phenethylamines / Q000138:chemical synthesis / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D003102:Colloids; D003503:Cyclobutanes; D010627:Phenethylamines; C029261:phenethylamine; C030042:squaric acid