Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison

Acta Crystallographica Section E: Crystallographic Communications. 2016;72(8):1159-1162 DOI 10.1107/S2056989016011506

 

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)
James A. Kaduk (Illinois Institute of Technology, Chicago, IL, 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 anhydrous tripotassium citrate, [K3(C6H5O7)]n, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The three unique potassium cations are 6-, 8-, and 6-coordinate (all irregular). The [KOn] coordination polyhedra share edges and corners to form a three-dimensional framework, with channels running parallel to the c axis. The only hydrogen bond is an intramolecular one involving the hydroxy group and the central carboxylate group, with graph-set motif S(5).