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Trisodium citrate, Na3(C6H5O7).


ABSTRACT: The crystal structure of anhydrous tris-odium citrate, Na3(C6H5O7), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory (DFT). There are two independent five-coordinate Na(+) and one six-coordinate Na(+) cations in the asymmetric unit. The [NaO5] and [NaO6] polyhedra share edges and corners to form a three-dimensional framework. There are channels parallel to the a and b axes in which the remainder of the citrate anions reside. The only hydrogen bonds are an intra-molecular one between the hy-droxy group and one of the terminal carboxyl-ate O atoms and an intermolecular one between a methylene group and the hydroxyl O atom.

SUBMITTER: Rammohan A 

PROVIDER: S-EPMC4908562 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature

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Trisodium citrate, Na3(C6H5O7).

Rammohan Alagappa A   Kaduk James A JA  

Acta crystallographica. Section E, Crystallographic communications 20160510 Pt 6


The crystal structure of anhydrous tris-odium citrate, Na3(C6H5O7), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory (DFT). There are two independent five-coordinate Na(+) and one six-coordinate Na(+) cations in the asymmetric unit. The [NaO5] and [NaO6] polyhedra share edges and corners to form a three-dimensional framework. There are channels parallel to the a and b axes in which the remainder of the citrate anions resid  ...[more]

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