Single crystal X-ray diffraction (SCXRD) is an instrumental non-destructive technique for crystal structure determination. SCXRD is one of the most comprehensive and accurate techniques to characterize any type of substance, regardless of their chemical composition. It is a crystallographic method for the determination of structures at the atomic level.

The diffraction phenomenon occurs when the X-ray beam interacts with the crystal sample because the wavelength of this radiation and the interatomic distances fall within the same range. The intensities and positions of the diffracted signals allow us to obtain a three-dimensional map of the electron density in the unit cell of the sample. In this map, the crystallographer is able to locate the positions of the atoms and therefore determine the molecular structure of the sample. The solved crystal structure enables the study of molecular packing and of non-bonding interactions.

Some of the applications of SCXRD:

  • Chemistry – structural resolution of small molecules including absolute configuration
  • Materials science – crystal engineering
  • Pharmaceutical industry – characterization of solid forms

Instructions for sample submission:

  • We accept samples from all areas of research and from any country
  • All samples are managed through our on-line system ASTRA: https://astra.fzu.cz/sampleman/public/login
  • The sample should contain single-crystals with a minimum size of 0.1 mm in two of the three dimensions.

 

The principle of single crystal X-ray diffraction (SCXRD): How to get a molecular structure from a crystal using X-rays. (Ref. The Rigaku Journal, 28(1), 2012).
The principle of single crystal X-ray diffraction (SCXRD): How to get a molecular structure from a crystal using X-rays. (Ref. The Rigaku Journal, 28(1), 2012).

 

Molecular crystal packing of obeticholic acid, a pharmaceutical used for the treatment of liver cirrhosis. The channels in the crystal are filled with solvent.
Molecular crystal packing of obeticholic acid, a pharmaceutical used for the treatment of liver cirrhosis. The channels in the crystal are filled with solvent.