title: Hydrogen bonding and C-H...O interactions in bis(4-carboxyquinolinium) sulfate monohydrate.
abstract: The title substance, 2C10H8NO2+.SO4(2-).H2O, crystallized in the centrosymmetric space group P1 with two organic cations, one sulfate ion and one water molecule in the asymmetric unit. Seven leading intermolecular hydrogen bonds are formed in this structure: two N-H...O bonds have N...O distances of 2.592 (3) and 2.650 (3) A, while five O-H...O bonds have O...O distances ranging from 2.493 (2) to 3.072 (3) A. All of the potential donors are involved in these bonds, but three of the potential nine acceptors are not. The H and O atoms in all these hydrogen bonds are ordered. The hydrogen bonds form a three-dimensional network. In addition, there are nine significant C-H...O interactions for which the H...O distances are less than the corresponding van der Waals radii sum. The dihedral angle between the best-fit quinoline core plane and the carboxyl group plane is 35.2 (3) degrees for one of the organic cations and 6.4 (4) degrees for the other.
authors.affiliation: Department of Chemistry, Ohio State University, Columbus 43210, USA.
authors.forename: A J
authors.initials: AJ
authors.lastname: Dobson
authors.forename: R E
authors.initials: RE
authors.lastname: Gerkin
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011806:Quinolinium Compounds / Q000737:chemistry*
chemical_list: C401316:4-carboxyquinolinium; D011806:Quinolinium Compounds