Polymorphism of terthio-phene with surface confinement

IUCrJ
Roland ReselYves H Geerts

Abstract

The origin of unknown polymorphic phases within thin films is still not well understood. This work reports on crystals of the molecule terthio-phene which were grown by thermal gradient crystallization using glass-plate substrates. The crystalline domains displayed a plate-like morphology with an extended lateral size of about 100 µm, but a thickness of only a few µm. Specular X-ray diffraction patterns confirmed the presence of a new polymorph of terthio-phene. Crystal structure solution from a single crystal peeled from the film revealed a structure with an extremely large unit-cell volume containing 42 independent molecules. In contrast to the previously determined crystal structure of terthio-phene, a herringbone packing motif was observed where the terminal ends of the molecules are arranged within one plane (i.e. the molecular packing conforms to the flat substrate surface). This type of molecular packing is obtained by 180° flipped molecules combined with partially random (disordered) occupation. A densely packed interface between terthio-phene crystallites and the substrate surface is obtained, this confirms that the new packing motif has adapted to the flat substrate surface.

References

Aug 4, 2007·Journal of the American Chemical Society·Stefan SchieferBert Nickel
Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Oct 18, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·Tobias N KraussHelmut Dosch
Feb 4, 2010·Acta Crystallographica. Section D, Biological Crystallography·Wolfgang Kabsch
Apr 13, 2010·Acta Crystallographica. Section D, Biological Crystallography·P EmsleyK Cowtan
Dec 17, 2011·Advanced Materials·Gabin GbabodeYves H Geerts
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Sep 15, 2015·Crystal Growth & Design·Daniela ReischlOliver Werzer
Jul 16, 2016·Crystal Growth & Design·Magdalena TrugerRoland Resel

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Citations

Jan 31, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Prabhat MajumdarShinto Varghese
Nov 23, 2021·The Journal of Physical Chemistry. B·Jie LiuYves Henri Geerts

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Methods Mentioned

BETA
X-ray
thermal gradient crystallization
scraping
optical microscopy

Software Mentioned

SHELXT
PLATON
SADABS
SHELXL
SHELXS
XDS

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