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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
Summary
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).
- 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.