Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5

Abstract

The crystal structure of disodium hydrogen citrate sesquihydrate, 2Na2+·C6H6O72−·1.5H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. The asymmetric unit contains two independent hydrogen citrate anions, four sodium cations and three water molecules. The coordination polyhedra of the cations (three with a coordination number of six, one with seven) share edges to form isolated 8-rings. The un-ionized terminal carboxylic acid groups form very strong hydrogen bonds to non-coordinating O atoms, with O...O distances of 2.46 Å.

Keywords

• crystal structure
• density functional theory
• citrate
• sodium