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X-Ray Unit

Single Crystal X-Ray Diffraction Laboratory

Single-crystal X-Ray Diffraction Laboratory Single-crystal X-Ray Diffraction Laboratory

Single crystal X-ray diffraction (SCXRD) is an instrumental non-destructive technique for crystal structure determination with atomic resolution in solid materials.

Basics of the technique

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, due to the fact that the wavelength of this radiation and the interatomic distances fall within the same range. After the required mathematical treatment is applied to the collected data, 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 from the formula unit of the compound. Afterwards this model must be refined to obtain good agreement factors between the proposed model and the experimental data.
For the structural analysis by SCXRD the sample should contain at least a single crystal with a minimum size of 0.2-0.4 mm in two of the three dimensions, although these dimensions may vary according to their chemical composition and morphology. The obtained structural information applies only to the individual crystal analyzed, and may not be representative of the whole sample in case of heterogeneous mixtures.


Some of the applications are listed:

  • Chemistry (specially in the Characterization of new substances).
  • Quality Control.
  • Materials Science.
  • Chemistry and Pharmaceutical Industry.
  • Biotechnology.
  • Structural resolution of small molecules and polymers.
  • Absolute configuration determination (isomers).
  • Crystallinity study (biological, chemical, geological samples) and identification of known compounds.
Operation of the laboratory

Whenever possible samples should be brought to the laboratory in order to evaluate the suitability of the crystals.
An application form must be created for each sample in the @LIMS webpage by the user. Users must fill in as many fields as possible in this application form, and if the sample presents unusual features or technical difficulties, it should also be communicated.
Delivery time of the results depends on the duration and characteristics of the requested experiment, as well as internal laboratory organization issues.

Laboratory staff and Contact



Cantoblanco Campus


Electronic mail:
E-mail of Single-crystal DRX laboratory
Phone: 91 497 3859
Fax: 91 497 3529


Laboratory Technical Manager
Josefina Perles Hernáez
E-mail of Josefina Perles Hernáez
César J. Pastor Montero (personal leave)
E-mail of César J. Pastor Montero


Mario Ramírez Fernández
E-mail of Mario Ramírez Fernández


Cambia a español
X-Ray Unit
Servicio Interdepartamental de Investigación
High Resolution and Single-crystal X-Ray Diffraction Laboratories in the Red de Laboratorios of the Comunidad de Madrid. External link Open a new window.
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