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Chemosphere. Author manuscript; available in PMC 2009 February 1.
Published in final edited form as:
Chemosphere. 2008 February; 70(9): 1694–1698.
Published online 2007 August 27. doi: 10.1016/j.chemosphere.2007.07.017.
PMCID: PMC2430941
NIHMSID: NIHMS45744
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The three-dimensional structure of 3,3′,4,4′-tetrachlorobiphenyl, a dioxin-like polychlorinated biphenyl (PCB)
Nadim S. Shaikh,a† Sean Parkin,b Gregor Luthe,acd and Hans-Joachim Lehmlera*
a The University of Iowa, Department of Occupational and Environmental Health, 100 Oakdale Campus, 124 IREH, Iowa City, IA 52242-5000, USA
b University of Kentucky, Department of Chemistry, Lexington, KY 40506-0055, USA
c University of Bremen, Institute for Inorganic and Physical Chemistry, Leobener Strasse, NW2, C2350, D-28334 Bremen, Germany
d Institute of Life Science and Technology, Saxion University of Applied Sciences, Enschede, The Netherland
* Corresponding author. Tel.: +1-319-335-4211, Fax: + 1-319-335-4290, Email: hans-joachim-lehmler/at/uiowa.edu (H.-J. Lehmler)
†Present address: Leibniz-Institut für Katalyse, Albert-Einstein-Str. 29a, 18059 Rostock, Germany.
Small right arrow pointing to: The publisher's final edited version of this article is available at Chemosphere.
Abstract
The crystal structure of PCB 77 (3,3′,4,4′-tetrachlorobiphenyl, C12H6Cl4), a dioxin-like PCB congener, is described. The dihedral angle of PCB 77 is 43.94(6)°, which is slightly larger than calculated or experimental dihedral angles of biphenyl derivatives in solution but smaller than experimental dihedral angles in the gas phase.
Keywords: Environmental contaminants, dioxin-like PCBs, dihedral angle, crystal structure

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