Single crystal X-ray diffraction

ASM

Our group coordinates and performs the X-ray diffraction activities of the platform

These activities can be divided up into:

Structure determination of single crystals

X-ray single crystal analysis returns the 3D composition of the molecules or complexes of interest. The atomic nature and spatial arrangment are precisely determined and the relative orientation and the inter or intra molecular interactions, such as hydrogen bonds or ionic interactions, can be studied in detail.

Structural determination of chemical compounds (organic, inorganic molecules, macromolecular complexes, ...)

The structural information can serve to:

  • Identify the compound (Unit cell determination may do the trick)

  • Verify the configuration and determine the geometry (interatomic distances and angles)

  • Determine the solid state conformation of the molecule

  • Obtain 3D coordinates (as a starting point to start calculations)

  • Analyse the intra and inter molecular interactions

  • Identify and analyse polymorphes (also possible in function of temperature)

  • Determine the absolute configuration (when certain conditions are met)

 
Profile of a good crystal

size: 0.1-0.5 mm (~ visible with the naked eye)
morphology: not so important, often single crystals are characterized by well defined edges
 

Often it is necessary to keep the crystals in solution as some crystals degrade outside the mother liquid.
In doubt of the crystal stability, keep them in the crystallizing solvent.

 

Procedure to follow

Download the following document and send it back to Dr. Koen Robeyns

Analyse_Xray

The responsible agrees to the analysis by signing a printed version of this document, which should accompany the sample.


The structural analysis requires a single crystal and results in accurate atomic positions of the studied compound. (organic, inorganic molecules, macromolecular complexes, ...)

This service is open to the members of the Institute of Condensed Matter and Nanosciences (IMCN) and the UCL, but equally to external academic or industrial users.

 

Contact : Dr. Koen ROBEYNS.