Molecular structure determination has an important role both in fundamental science and applied sciences such as organic chemistry, inorganic chemistry, biochemistry, drug discovery, material chemistry, etc. A number of analytical methods are routinely used to determine molecular structure: nuclear magnetic resonance (NMR), mass spectrometry (MS), infrared absorption spectroscopy (IR), X-ray diffractometry (XRD), and so on. In particular, single-crystal X-ray structure analysis is the most effective method of obtaining a detailed and overall three-dimensional structure of a molecule.
However, one critical problem is that single-crystal X-ray analysis cannot be performed if the target sample doesn’t form a single crystal. Even if the target sample crystallizes, it sometimes turns out to be twinned or a polycrystal.