Crystal structure of caesium dihydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison

Acta Crystallographica Section E: Crystallographic Communications. 2017;73(2):133-136 DOI 10.1107/S2056989017000135


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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

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Time From Submission to Publication: 3 weeks


Abstract | Full Text

The crystal structure of caesium dihydrogen citrate, Cs+·H2C6H5O7−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The coordination polyhedra of the nine-coordinate Cs+ cations share edges to form chains along the a-axis. These chains are linked by corners along the c-axis. The un-ionized carboxylic acid groups form two different types of hydrogen bonds; one forms a helical chain along the c-axis, and the other is discrete. The hydroxy group participates in both intra- and intermolecular hydrogen bonds.