Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison

Acta Crystallographica Section E: Crystallographic Communications. 2017;73(2):286-290 DOI 10.1107/S2056989017001256


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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 pentasodium hydrogen dicitrate, Na5H(C6H5O7)2, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H...O hydrogen bonds, with O...O distances of 2.419 and 2.409 Å. Four octahedrally coordinated Na+ ions share edges to form open layers parallel to the ab plane. A fifth Na+ ion in trigonal–bipyramidal coordination shares faces with NaO6 octahedra on both sides of these layers.