title: A strategy for revealing the packing in semicrystalline π-conjugated polymers: crystal structure of bulk poly-3-hexyl-thiophene (P3HT).
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 P2(1)/c with nontilted π-stacks at a distance of 3.9 Å (see picture).
authors.affiliation: Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Dmytro
authors.initials: D
authors.lastname: Dudenko
authors.forename: Adam
authors.initials: A
authors.lastname: Kiersnowski
authors.forename: Jie
authors.initials: J
authors.lastname: Shu
authors.forename: Wojciech
authors.initials: W
authors.lastname: Pisula
authors.forename: Daniel
authors.initials: D
authors.lastname: Sebastiani
authors.forename: Hans Wolfgang
authors.initials: HW
authors.lastname: Spiess
authors.forename: Michael Ryan
authors.initials: MR
authors.lastname: Hansen
mesh_terms: D002152:Calorimetry, Differential Scanning; D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011108:Polymers / Q000737:chemistry*; D012666:Semiconductors; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D011108:Polymers; D013876:Thiophenes; C066730:polythiophene