Trisodium citrate, Na3(C6H5O7)

• Main Authors: Alagappa Rammohan, James A. Kaduk
• Format: Article
• Language: English
• Published: International Union of Crystallography 2016-06-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; powder diffraction; density functional theory; sodium citrate
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989016007453

The crystal structure of anhydrous trisodium 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 intramolecular one between the hydroxy group and one of the terminal carboxylate O atoms and an intermolecular one between a methylene group and the hydroxyl O atom.