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Sodium phenoxyacetate hemihydrate.

J M Evans1, A Kapitan, G M Rosair

  • 1Centre for Molecular and Interface Engineering, Department of Mechanical and Chemical Engineering, Heriot Watt University, Riccarton, Edinburgh EH14 4AS, Scotland.

Acta Crystallographica. Section C, Crystal Structure Communications
|November 14, 2001
PubMed
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The crystal structure of sodium phenoxyacetate hemihydrate was redetermined at low temperatures. This study reveals a ribbon structure with sodium-oxygen octahedra and bridging water molecules.

Area of Science:

  • Crystalography
  • Solid-state chemistry
  • Materials science

Background:

  • Sodium phenoxyacetate is an organic salt with potential applications in various chemical processes.
  • Understanding the precise crystal structure of its hydrates is crucial for predicting and controlling its properties.
  • Previous structural data may require refinement or validation under different conditions.

Purpose of the Study:

  • To redetermine the crystal structure of sodium phenoxyacetate hemihydrate at low temperature (160 K).
  • To elucidate the detailed arrangement of sodium ions, phenoxyacetate anions, and water molecules in the crystal lattice.
  • To analyze the coordination environment of sodium ions and the role of water molecules in the structure.

Main Methods:

  • Single-crystal X-ray diffraction at low temperature (160 K).

Related Experiment Videos

  • Structure solution and refinement using crystallographic software.
  • Analysis of coordination geometry and intermolecular interactions.

    • Main Results:

    • The crystal structure was successfully redetermined in the monoclinic space group C2/c.
    • The structure features ribbons composed of octahedral NaO(6) units.
    • Water molecules bridge Na(2)O(2) squares within the ribbons, lying across twofold rotation axes.
    • Phenyl substituents of the phenoxyacetate anions are oriented towards the outside of the ribbon structure.

    Conclusions:

    • The low-temperature redetermination provides a precise structural model for sodium phenoxyacetate hemihydrate.
    • The identified ribbon structure highlights specific coordination patterns and the role of hydration.
    • This detailed structural insight can inform future material design and chemical applications involving sodium phenoxyacetate.