Journal of Crystal and Molecular Structure

, Volume 4, Issue 5, pp 313–325 | Cite as

Crystallographic and spectroscopic studies on ethylenediaminetetraacetic acid (edta) III. Crystal and molecular structure of α-edta and infrared studies on α- and β-edta

  • M. F. C. Ladd
  • D. C. Povey
  • B. C. Stace
Article
Received:

Abstract

α-Edta is monoclinic:C2/c,a= 11.812,b = 9.647,c = 12.970 Å, β = 113.23 ° andZ = 4. The structure has been determined by direct methods with CuKα diffractometer data, and refined by full-matrix least squares toR = 7.2% for 737 observed reflexions. The molecule exists as a zwitter ion in acis conformation, and possesses crystallographic two-fold symmetry. The nitrogen atom is protonated and takes part in hydrogen bonding. α-Edta is hydrated, in this specimen, refinement indicated a value of 0.39 H2O per molecule of edta. A short (2.47 Å) hydrogen bond links oxygen atoms in adjacent molecules. Infrared spectra are reported for both α-edta and β-edta; the results are discussed in terms of the crystal structures. The formulation of α-edta with 0.39 mole H2O is explained.

Keywords

Hydrogen Hydrate Hydrogen Bond Edta Oxygen Atom 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Copyright information

© Plenum Publishing Company Limited 1974

Authors and Affiliations

  • M. F. C. Ladd
    • 1
  • D. C. Povey
    • 1
  • B. C. Stace
    • 1
  1. 1.Department of Chemical PhysicsUniversity of SurreyGuildfordEngland

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