The Crystal-Structure Of O-(1,2-Dicarba-Closo-Dodecaborane-1-Yl)Methyl-Cholesterol

The structure of C2B10H11.CH2C27H45O was determined by X-ray diffraction. This compound crystallizes in the orthorhombic system with the P2(1)2(1)2(1) space group. The unit cell parameters are a = 994.0(4), b = 3 231.0(7), c = 1 039.6(2) pm, V = 3 338. 10(6) pm3, Z = 4, calculated density D(c) = 1.080Mg m-3. M(r) = 542.9, linear absorption coefficient mu(MoK-alpha) = 0.54 cm-1 F(000) = 1 184. Intensities were measured at room temperature, radiation used lambda(MoK-alpha) = = 71.073 pm. Final R = 0.063 for 2 099 observed independent reflections. The studied molecule is built from ortho-carborane icosahedron connected with the cholesterol through the methylene CH2 group bonded to the icosahedral carbon atom C(B1) (C-C = 151.0(7) pm) and to the oxygen atom of the cholesterol (C-O = 138.3(7) pm). Valence angle C(B1)-C-O = 108(2)-degrees, torsion angle C(B1)-C-O-C(3) = 164(4)-degrees.