The three-dimensional structure of 3,3',4,4'-tetrachlorobiphenyl, a dioxin-like polychlorinated biphenyl (PCB).
The crystal structure of PCB 77 (3,3',4,4'-tetrachlorobiphenyl, C(12)H(6)Cl(4)), a dioxin-like PCB congener, is described. The dihedral angle of PCB 77 is 43.94(6) degrees, 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.
Shaikh
Nadim S
NS
The University of Iowa, Department of Occupational and Environmental Health, 100 Oakdale Campus, 124 IREH, Iowa City, IA 52242-5000, USA.
Parkin
Sean
S
Luthe
Gregor
G
Lehmler
Hans-Joachim
HJ
D018360:Crystallography, X-Ray; D008958:Models, Molecular; D015394:Molecular Structure; D011078:Polychlorinated Biphenyls / Q000737:chemistry*; D000072317:Polychlorinated Dibenzodioxins / Q000737:chemistry*
D000072317:Polychlorinated Dibenzodioxins; D011078:Polychlorinated Biphenyls