Trisodium citrate, Na ₃ (C ₆ H ₅ O ₇ )

Journal Article · Tue May 10 00:00:00 EDT 2016 · Acta Crystallographica. Section E, Crystallographic Communications

DOI:https://doi.org/10.1107/S2056989016007453· OSTI ID:1322356

Rammohan, Alagappa; Kaduk, James A.

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 theaandbaxes 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.

• Research Organization: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
• Sponsoring Organization: USDOE Office of Science (SC)
• OSTI ID: 1322356
• Journal Information: Acta Crystallographica. Section E, Crystallographic Communications, Journal Name: Acta Crystallographica. Section E, Crystallographic Communications Journal Issue: 6 Vol. 72; ISSN 2056-9890
• Publisher: International Union of Crystallography
• Country of Publication: United States
• Language: ENGLISH