The crystal and molecular structures of sodium and barium complexes of dibenzo-24-crown-8 ether

Abstract

Abstract The sodium and barium isothiocyanate complexes of 6,7,9,10,12,13,20,21,23,24,26,27-dodecahydro-dibenzo[b,n]-1,4,7,10,13,16,19,22-octaoxacyclotetracosin (dibenzo-24-crown-8 ether=DB24C8) were synthesized and analyzed by X-ray diffraction. The sodium complex, [Na(DB24C8)(NCS)(H2O)] 1, crystallizes in the orthorhombic space group Fdd2 with 16 molecules in the unit cell. The coordination number of Na is 6 and the central ion is located in a distorted octahedric environment. Only four of the crown ether oxygen atoms are involved. The coordination polyhedron is completed by the isothiocanate anion and by a water molecule, which is stabilized by hydrogen bonds. The barium complex, [Ba(DB24C8)(NCS)2] 2, crystallizes in the trigonale space group P3121 with 3 molecules in the unit cell. Crystallographic C2 symmetry is observed for the complex. The coordination number of Ba is 10. Barium is coordinated with the eight oxygen atoms of the macrocyclic ligand and with two isothiocyanate anions. The absolute structure was estimated using the FLACK parameter.