title: Crystal structure and spectroscopic elucidation of 3-phenylpyridinium hydrogensquarate.
abstract: The novel 3-phenylpyridinium hydrogensquarate (1) has been synthesized and its structure and properties are elucidated spectroscopically, thermally and structurally, using single crystal X-ray diffraction, linear-polarized solid-state IR-spectroscopy, UV-spectroscopy, TGA, DSC, DTA and ESI MS. Quantum chemical calculations were used to obtain the electronic structure, vibrational data and electronic spectrum. 3-Phenylpyridinium hydrogensquarate, crystallizes in the space group P-1 and the ions in the unit cell are joined into layers by intermolecular NH...O=C((Sq)) bonds with bond lengths of 2.625 and 2.626 A, respectively. Hydrogentartarates form dimers by strong O=COH...OCO interactions (2.499 A).
authors.affiliation: Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, Bochum, Germany. B.Koleva@infu.tu-dortmund.de
authors.forename: Bojidarka B
authors.initials: BB
authors.lastname: Koleva
authors.forename: Tsonko
authors.initials: T
authors.lastname: Kolev
authors.forename: Tsanko
authors.initials: T
authors.lastname: Tsanev
authors.forename: Stefan
authors.initials: S
authors.lastname: Kotov
authors.forename: Heike
authors.initials: H
authors.lastname: Mayer-Figge
authors.forename: Michael
authors.initials: M
authors.lastname: Spiteller
authors.forename: William S
authors.initials: WS
authors.lastname: Sheldrick
mesh_terms: D003460:Crystallization; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D011726:Pyridinium Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013057:Spectrum Analysis / Q000379:methods*; D014961:X-Ray Diffraction
chemical_list: D011726:Pyridinium Compounds