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Dr. Dmytro Dudenko, Dr. Adam Kiersnowski, Dr. Jie Shu, Dr. Wojciech Pisula, Prof. Dr. Daniel Sebastiani, Prof. Dr. Hans Wolfgang Spiess and Dr. Michael Ryan Hansen A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT) Angewandte Chemie International Edition 51

Version of Record online: 4 OCT 2012 | DOI: 10.1002/anie.201205075

Thumbnail image of graphical abstract

To tilt or not to tilt: The crystal structure for bulk P3HT (phase I) was determined by “multi-technique crystallography”, which combines X-ray diffraction, solid-state NMR spectroscopy, and DFT calculations. The results showed that this semiconducting polymer crystallizes in the monoclinic space group P21/c with nontilted π-stacks at a distance of 3.9 Å (see picture).

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