Crystal structure of hydroxobis(pentafluorophenyl)thallium(III)

Abstract

A three-dimensional X-ray crystal structure analysis of the compound (C₆F₅)₂TIOH has been carried out with photographic observations made at 98 ± 5 °K, in a triclinic unit cell, a= 4·91, b= 10·66, c= 12·70 Å, α= 95·2, β= 95·3, and γ= 91·1°, space group P, and Z= 2. Each thallium is five-co-ordinated by two carbon atoms (Tl–C = 2·12 ± 0·03 Å C–Tl–C = 138·5°), by one oxygen atom in the equatorial plane (Tl–O = 2·23 ± 0·02 Å), and by two oxygen atoms (Tl–O = 2·51 and 2·69 Å) which complete a distorted trigonal bipyramid. Each oxygen is co-ordinated to thallium atoms at three of the corners of a distorted tetrahedron, angles 101, 106, and 141°; the fourth corner is presumably occupied by hydrogen. The thallium–oxygen polymerisation gives a chain structure parallel to the needle axis, a, of the crystals; minimum contacts in other directions are between fluorine atoms at 2·7 Å, the van der Waals' diameter.

The aromatic rings are planar and their normals are perpendicular and at 48 and 53° to the normal to the O,C,C equatorial plane. Average bond lengths are 1·41 ± 0·05 Å for C–C and 1·37 ± 0·04 Å for C–F.