TY - JOUR
T1 - The structure of octachloropentafulvalene
AU - Ammon, H. L.
AU - Wheeler, G. L.
AU - Agranat, I.
PY - 1973
Y1 - 1973
N2 - The structure of octachloropentafulvalene has been redetermined by a 3-dimensional X-ray crystallographic analysis. The space group is monoclinic, C2/c, and cell parameters are a = 14·998, b= 7·9110, c= 11·8068 Å, β= 103·38°. The X-ray intensity data were measured on a computer-controlled diffractometer using Mo radiation. The least-squares structure refinement used anisotropic temperature factors for C and Cl and gave a final R of 0·036. Corrections were applied for absorption, Cl dispersion and secondary isotropic extinction. The central CC is twisted by 37° as a result of Cl⋯Cl repulsions from one C5Cl4 half to the other. The central CC length, 1·365 Å, is only slightly larger than the standard 1·34 Å ethylenic value. The bond distance increase can be explained in terms of a decrease in π-bond character accompanying the CC twist. Carbon-carbon distances in the 5-ring have typical values for the cyclopentadienylidene moiety; there is no evidence for single-double bond delocalization.
AB - The structure of octachloropentafulvalene has been redetermined by a 3-dimensional X-ray crystallographic analysis. The space group is monoclinic, C2/c, and cell parameters are a = 14·998, b= 7·9110, c= 11·8068 Å, β= 103·38°. The X-ray intensity data were measured on a computer-controlled diffractometer using Mo radiation. The least-squares structure refinement used anisotropic temperature factors for C and Cl and gave a final R of 0·036. Corrections were applied for absorption, Cl dispersion and secondary isotropic extinction. The central CC is twisted by 37° as a result of Cl⋯Cl repulsions from one C5Cl4 half to the other. The central CC length, 1·365 Å, is only slightly larger than the standard 1·34 Å ethylenic value. The bond distance increase can be explained in terms of a decrease in π-bond character accompanying the CC twist. Carbon-carbon distances in the 5-ring have typical values for the cyclopentadienylidene moiety; there is no evidence for single-double bond delocalization.
UR - http://www.scopus.com/inward/record.url?scp=1542648897&partnerID=8YFLogxK
U2 - 10.1016/S0040-4020(01)93387-3
DO - 10.1016/S0040-4020(01)93387-3
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AN - SCOPUS:1542648897
SN - 0040-4020
VL - 29
SP - 2695
EP - 2698
JO - Tetrahedron
JF - Tetrahedron
IS - 18
ER -