Structures of disodium hydrogen citrate mono-hydrate, Na₂HC₆H₅O₇(H₂O), and di-ammonium sodium citrate, (NH₄)₂NaC₆H₅O₇, from powder diffraction data.

ABSTRACT: The crystal structures of disodium hydrogen citrate monohydrate, Na₂HC₆H₅O₇(H₂O), and di-ammonium sodium citrate, (NH₄)₂NaC₆H₅O₇, have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. In NaHC₆H₅O₇(H₂O), the NaO₆ coordination polyhedra share edges, forming zigzag layers lying parallel to the bc plane. The hydro-phobic methyl-ene groups occupy the inter-layer spaces. The carb-oxy-lic acid group makes a strong charge-assisted hydrogen bond to the central carboxyl-ate group. The hydroxyl group makes an intra-molecular hydrogen bond to an ionized termin

SUBMITTER: Hong J 

PROVIDER: S-EPMC7534230 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature