Synthesis and crystal and molecular structure of μ-oxo-bis[trifluoroacetato(p-tolyl)iodine]

Article abstract of DOI:10.1007/BF02437043

Crystal and molecular structure of μ-oxo-bis[trifluoroacetato(p-tolyl)iodine] (I) synthesized by a new procedure was determined by X-ray diffraction analysis. Crystals I are orthorhombic, unstable, space group Pbcn, a = 17.684(3), b = 8.453(3), c = 30.560(4) A, Z = 8. The structure of I was solved by direct and Fourier methods and refined by the full-matrix least-squares procedure in an anisotropic-isotropic approximation to R = 0.098 (CAD-4 automatic diffractometer, λCuK_α, 1200 observed reflections with I ≥ 2σ). In molecule I, two iodine atoms have T-configuration of valence bonds with the average bond angles O-I-O 169(1) and O-I-C 86(2)°, average bond lengths I-Oμ 2.009(9), I-O_acet 2.269(9), and I-C_aryl 2.11(1) A, and the bond angle I-O-1118.1(5)°. In molecule I, two p-Tol substituents are directed to approximately the same side of the medium plane of the central O-I-O-I-O fragment. Crystal structure I has I...O type intra- and intermolecular nonvalent interactions (secondary bonds). 1997 Plenum Publishing Corporation.