Chemical crystallography and crystal engineering

Chemical crystallography and crystal engineering

Today, there is very little doubt that chemistry owes as much to crystallography as crystallography does to chemistry. This mutual synergy defines modern chemical crystallography.

Chemical Crystallography

Automated chemical crystallography.

The first fully automated small-molecule robotic X-ray diffractometer is described. After demonstrating the utility of the instrument using multiple samples of ammonium bitartrate, we investigated the conformational chirality of diphenyl dichalcogenide (E(2)Ph(2), where E = S, Se, or Te). Structural and computational studies suggest that the two enantiomers are energetically indistinguishable. ...

Chemical Engineering Software and Legal Protection Thereof

In recent years, an increasing number of Chemical Engineering Software (CES), which play an important role in improving efficiency in the petroleum industry, has been introduced to the                market. Generally, software is the product of intellectual creativity, but protection of the intellectual property residing in software is the subject of some controversy.  This paper explores the ...

Structure validation in chemical crystallography

Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into an easy-to-use checkCIF/PLATON web-based IUCr service. The result of a crystal structure determination has to be supplied as a CIF-formatted computer-readable file. The checking...