Crystal structure of 10-chloro-3,3,3′,3′-tetramethyl-1,1′-diethylindodicarbocyanine

The single crystal X-ray structure of indodicarbocyanine dye has been determined at room temperature and its chemical structure confirmed. A unit cell consists of four organic cations, four iodide anions and four H2O molecules; H2O molecules are involved into the unit cell during the crystallization. Hydrogen bond interaction probably exists between the iodide anion and a H2O molecule. The N-atoms are in a cis-type arrangement with respect to the methine chain, and the distributions of bond lengths indicate extended delocation of pi-electrons. The molecules are stacked face-to-face to form a column along the b axis direction, and some dimerization is observed. (C) 1998 Elsevier Science Ltd. All rights reserved.