Submitting Crystals for X-ray Analysis

  • The quality of the crystal is the most important factor for determining the quality of the final structure. Thus time should be spent growing good quality crystals. Here are a few useful links for growing good quality crystals:

  • We now have online submission. Please make an account on (if you have not already done so), and then go to order, single crystal diffraction and complete the form. The information requested is important to us in order to provide the requester with a completed, accurate molecular structure determination. Determination of the molecular structure requires sufficient prior knowledge of the structure. The initial structure solution requires a guess at which elements are present in the structure. 

  • Submit the sample and the completed form to either Dr. Bacsa or to the Service Instructor for the X-Ray Center, in room 163.

  • If the sample is stable and not sensitive to air, oxygen or water, the sample may be submitted in a small, closed vial preferably with a small amount of the crystallizing solvent.  Many solvents are incorporated into the crystal lattice and I have found that the solvates with ether, ethyl acetate and acetone are often unstable while co-crystals with pure aromatic solvents and DCM have been stable. Solvent molecules in the crystal lattice are held by weaker intermolecular bonds or forces. Crystals might lose solvent molecules with decomposition of the crystal lattice.

  • If the sample is temperature, oxygen or moisture sensitive, then consult with Dr. Bacsa as to the special steps which must be taken to insure safe handling of the sample.

  • Samples submitted will be examined by microscopy prior to any data collection and if the crystals are not suitable, the person submitting the sample will be notified.

  • In most cases, a preliminary figure of the molecular structure can be obtained within a few days, and a completed structure report, ready for publication will be available in one or two weeks.