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A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT)


  • D.D. and J.S. thank the Max Planck Society for postdoctoral stipends. A.K. acknowledges the support from a Marie Curie Intra European Fellowship (PIEF-GA-2009-253521) granted within the 7th EU Framework Program.


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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).