Crystal structure determination of organic thin-films: the example of 2,2′ :6′,2″-ternaphthalene
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Roland Resel
,
Alexander Pichler
Abstract
This work presents a method for solving the crystal structure of an organic thin-film prepared on an isotropic surface. Combining specular X-ray diffraction and grazing incidence X-ray diffraction, a full structure solution is exemplarily derived for crystals of the molecule ternaphthalene (NNN). The data are analysed following a classic approach, first, by indexing the Bragg peak pattern and, second, by solving the structure using the experimentally observed intensities. Direct space methods with a rigid-body refinement are applied. The result shows that the NNN crystallizes in a layered herringbone structure. The calculated peak intensities based on this structure are in excellent agreement with the experimentally observed intensities. Overall, following this approach, the crystal structure of the molecule NNN grown in a preferred orientation within thin-films could be unambigously solved providing a general pathway for future thin-film structure solutions.
© 2014 De Gruyter Oldenbourg GmbH, Rosenheimer Str. 145, 81671 München
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Articles in the same Issue
- Front matter
- Crystallographic Computing System JANA2006: General features
- The incommensurate crystal structure of the Pd5B1-z phase; B ordering driven by elastic interaction between B atoms
- Symmetry reduction in uranyl compounds with [(UO2)2(TO4)3]2- (T = Se, S, Mo) layers: crystal structures of the new guanidinium uranyl selenate and methylammonium uranyl sulfate
- The pseudo-inversion symmetry of 9,90′ (1,3,4-oxadiazole-2,5-diyldi(1,1′-biphenyl)-2′,4- diyl)bis[9H-carbazole] in the light of OD theory
- Crystal structure determination of organic thin-films: the example of 2,2′ :6′,2″-ternaphthalene
- 1:1 Co-crystals of sulfadimidine with three bipyridine-type molecules: Persistence of N–H…N hydrogen bonded supramolecular chains
- EosFit7c and a Fortran module (library) for equation of state calculations
- Symmetry and the polar state of condensed molecular matter
