Determine 3D molecular structure with powder XRD

The ability to determine crystal structures directly from powder diffraction data promises to open up many new avenues of structural science. Many important materials cannot be prepared as single crystals of appropriate size and quality for conventional single crystal diffraction studies, nor indeed for the synchrotron-based microcrystal diffraction techniques. In such cases, structure determination from powder diffraction data may represent the only viable approach for obtaining an understanding of the structural properties of the material of interest. Determination of the crystal structure from powder X-ray diffraction data holds promise for the future in a variety of fields, including materials science, biotechnology and pharmaceuticals. In applications where the growth of diffraction quality single crystals has become a rate limiting step, powder X-ray crystallography has become a viable option for 3D molecular structure determination. Given certain constraints, it has become routine to refine structures from a decent quality powder X-ray diffraction data.