This application note introduces novel statistical methods for determining the absolute structure of light-atom organic molecules. All of these methods require precise experimental determination of very small differences in the intensities of related reflections, which is facilitated by Agilent’s micro-focus SuperNova X-ray diffractometer.
Determining the absolute structure of light-atom organic molecules is challenging due to small differences in reflection intensities. This document introduces novel statistical methods, specifically Quotient Restraints and Hooft parameters, which provide more conclusive results than traditional Flack parameter analysis for samples containing elements lighter than sulfur.
The error (esd) must be less than 0.1.
The 20 reflections with the most influence should be selected.
Redundancy factors of 10-15 give the best results.