title: Betainium trifluoroacetate.
abstract: The title compound, C5H12NO2+*C2F3O2- or BET+*CF3COO- [BET is trimethylglycine (betaine); IUPAC: 1-carboxy-N,N,N-trimethylmethanaminium inner salt], contains pairs of betainium and trifluoroacetate ions forming a dimer bridged by a strong hydrogen bond between the carboxyl and carboxylate groups of the two ions. The molecular symmetry of the cation is close to Cs, with protonation occurring at the carboxy O atom positioned anti to the N atom. The trifluoroacetate anions are disordered over two positions. In one, the conformation of the CF3 group is staggered with respect to the carboxylate group, in the other, it is close to an eclipsed conformation. The sole hydrogen bond present in the structure is the strong O-H...O bond between the anion and the cation.
authors.affiliation: CEMDRX, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade de Coimbra, P-3004-516 Coimbra, Portugal.
authors.forename: V H
authors.initials: VH
authors.lastname: Rodrigues
authors.forename: J A
authors.initials: JA
authors.lastname: Paixão
authors.forename: M M
authors.initials: MM
authors.lastname: Costa
authors.forename: A
authors.initials: A
authors.lastname: Matos Beja
mesh_terms: D000085:Acetates / Q000737:chemistry; D001622:Betaine / Q000031:analogs & derivatives*; D018360:Crystallography, X-Ray; D015394:Molecular Structure; D014269:Trifluoroacetic Acid / Q000737:chemistry
chemical_list: D000085:Acetates; D001622:Betaine; D014269:Trifluoroacetic Acid