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Molecular Structure of Pyrazinamide: a Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories

submitted on 07.05.2020, 08:53 and posted on 08.05.2020, 10:16 by Arseniy A. Otlyotov, Georgiy V. Girichev, Anatolii N. Rykov, Timo Glodde, Yury Vishnevskiy
Accuracy and precision of molecular parameters determined by modern gas electron diffraction method
have been investigated. Diffraction patterns of gaseous pyrazinamide have been measured independently in three laboratories, in Bielefeld (Germany), Ivanovo (Russia) and Moscow (Russia). All data sets have been analysed in equal manner using highly controlled background elimination procedure and flexible restraints in molecular structure refinement. In detailed examination and comparison of the obtained results we have determined the average experimental precision of 0.004 Å for bond lengths and 0.2 degrees for angles. The corresponding average deviations of the refined parameters from the ae-CCSD(T)/ccpwCVTZ theoretical values were 0.003 Å and 0.2 degrees. The average precision for refined amplitudes of interatomic vibrations was determined to be 0.005 Å. It is recommended to take into account these values in calculations of total errors for refined parameters of other molecules with comparable complexity.


DFG VI 713/1-2


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Bielefeld University



ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest