Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5

Acta Crystallographica Section E: Crystallographic Communications. 2016;72(7):943-946 DOI 10.1107/S2056989016009014

 

Journal Homepage

Journal Title: Acta Crystallographica Section E: Crystallographic Communications

ISSN: 2056-9890 (Online)

Publisher: International Union of Crystallography

LCC Subject Category: Science: Chemistry

Country of publisher: United Kingdom

Language of fulltext: English

Full-text formats available: PDF, HTML

 

AUTHORS

Alagappa Rammohan (Atlantic International University, Honolulu HI , USA)
Amy A. Sarjeant (Department of Chemistry, Northwestern University, Evanston IL, USA)
James A. Kaduk (Illinois Institute of Technology, Department of Chemistry, 3101 S. Dearborn St., Chicago IL 60616, USA)

EDITORIAL INFORMATION

Blind peer review

Editorial Board

Instructions for authors

Time From Submission to Publication: 3 weeks

 

Abstract | Full Text

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.