The Crystal and Molecular Structure of Perchloro-(3, 4, 7, 8-tetramethylene-tricyclo[4.2.0.02,5]octane), C12Cl12

Abstract

Abstract The stereochemistry of perchloro-(3, 4, 7, 8-tetramethylene-tricyclo[4.2.0.02,5]octane) has been studied by three-dimensional X-ray crystal analysis. The crystal of this compound is triclinic, with one molecule in a unit cell with the dimensions; a=9.35, b=7.45, c=8.44 Å, α=111.8°, β=117.6°, and γ=96.0°. The space group is P1 or P\bar1, the latter being assumed throughout the present study. The crystal structure was elucidated by the minimum function method. The atomic parameters thus obtained were refined by the least-squares method, using the diagonal-matrix approximation. Each conjugated system in a molecule is nearly planar in spite of very close contact between the two adjacent dichloromethylene groups of the same system, the nearest approach occurring between the chlorine atoms with a distance of 3.28 Å. The whole molecule has a rather simple chair-like form, with an approximate symmetry of C2h.