Crystal Research and Technology
Cryst. Res. Technol. 43, 99 (2008) - Abstract -

Structure determination of two asymmetrically substituted oxadiazoles from powder diffraction data

F. Emmerling, G. Reck, W. Kraus, I. Orgzall*, and B. Schulz**

Bundesanstalt für Materialforschung und -prüfung, Richard-Willstätter-Straße 11, 12489 Berlin, Germany
*Institut für Dünnschichttechnologie und Mikrosensorik e.V., Kantstraße 55, 14513 Teltow, Germany
**Institut für Physik, Universität Potsdam, Am Neuen Palais 10, 14469 Potsdam, Germany

Keywords crystal structure, oxadiazoles, powder diffraction X-ray investigations, structure determination
PACS 61.66.Hq
DOI 10.1002/crat.200711053

The crystal structures of the 1,3,4 oxadiazole compounds N,N-dimethyl-N-[4-(1,3,4-oxadiazol-2-yl)phenyl]amine (1) and 2-methyl-5-phenyl-1,3,4-oxadiazole (2) have been determined. In case of 1 no adequate crystals were available; therefore the structure was solved at room temperature from X-ray powder diffraction data using the method of simulated annealing. This solution is compared to a second one obtained by applying the molecular replacement method. Subsequent Rietveld refinements combined with the so called two stage method based on the data collected to 1.6 Å resolution yielded an Rwp value of 7.27 % for 1. Compound 1 crystallizes in the orthorhombic space group P212121 with lattice parameters of a = 7.599(4) Å, b = 6.004(2) Å, c = 21.736(3) Å. The crystal structure of 2 was solved by means of single crystal structure analysis (monoclinic space group P21/c, a = 8.010(3) Å, b = 10.783(4) Å, c = 19.234(7) Å, β = 90.794(9)°).





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