Betainium trifluoroacetate

Acta Crystallogr C. 2001 Jun;57(Pt 6):761-3. doi: 10.1107/s0108270101004966. Epub 2001 Jun 12.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetates / chemistry
  • Betaine / analogs & derivatives*
  • Crystallography, X-Ray
  • Molecular Structure
  • Trifluoroacetic Acid / chemistry

Substances

  • Acetates
  • Betaine
  • Trifluoroacetic Acid