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


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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



Alagappa Rammohan (Atlantic International University, Honolulu, HI, USA)

James A. Kaduk (Illinois Institute of Technology, Chicago, IL, USA)


Blind peer review

Editorial Board

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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).