Services
Description of services we offer for other institutions and enterprises
We provide single-crystal X-ray diffraction analysis services.
Single-crystal X-ray diffraction is a non-destructive probe that aims at determining the accurate structure of a material at atomic resolution. With this technique, we can determine from scratch the correct chemical connectivity of a given substance, including detailed information on bond lengths, angles and solid-state conformation. In particular, we are expert in the study of small organic molecules (max ~ 50 atoms: please have a look here). We can take care of the whole process:
- Crystallization;
- Acquisition of diffraction data, from RT down to 100 K;
- Data reduction;
- Structure solution and refinement
We will provide you with a full technical report, as well as recorded diffraction data and atomic coordinates.
What single-crystal X-ray diffraction can do:
- Accurate determination of the molecular structure, even when a starting molecular model is not available;
- Determination of the absolute configuration of a given chemical compound (we can do that if your structure contains at least 1 atom belonging to the third period onwards, such as S, P, Cl, Br);
- Determination of the relative configuration of different stereogenic elements;
- Monitoring of physico-chemical parameters of solid state materials (density, thermal expansion coefficient) as a function of T;
- Studying solid-solid phase transitions;
- Determining what polymorph you have obtained;
- Studying crystal packing, hydrogen bond propensity, intermolecular and packing energetics (with the aid of some computational methods).
How many time does it take?
It depends on what you want to do. The very limiting step in this technique is obtaining X-ray quality crystals, that is, one-phase crystals with a good diffracting power. If you have a good crystal, we can provide you with the results in a few days after we receive the sample. Please note that growing crystals of unknown (freshly synthesized) substances is often a risky business, with good chances of failure. These can be reduced if you provide us with a significant amount of your substance (101-102 mg at least).
How much substance do we need?
Just a single crystal ~ 0.3 mm large is enough. If crystallization attempts are needed, you should provide us with some tens of mg of pure substance, preferably in the form of a fine powder. A list of solvents in which the substance is partially and totally soluble is appreciated. At the end of the analysis, we can give you back the substance in excess.
Payment: If you represent a for-profit enterprise, please see the tariff table of our Department for pricing, or This email address is being protected from spambots. You need JavaScript enabled to view it. for more information. If you are a scientist working for non-profit organizations, you might choose either to pay the analysis as detailed in the tariff table (a discount can be applied for academic and public non-profit research users), or to collaborate with us. In this last case, we will do the analysis for free, but we expect that you will include us as authors in any scientific publication in which our diffraction results are used or discussed in any form.
