Crytal and Molecular Structure of n-p-Cyanobenzylidene-p-n-octyloxyaniline (CBOOA)

Smectogenic CBOOA crystallizes in a tetramolecular monoclinic unit cell of dimensions a = 15.994 ± 0.006, b = 15,935 ± 0.008, c = 7.663 ± 0.008 Å, β = 91[ddot]48 ± 04′. The space group is P2 1 /c. Three dimensional photographic intensity data have been used for the structure analysis. The structure was solved by direct methods and has been refined to R= 0.089 by iterative block-diagonal structure factor least-squares method using 1654 reflections. All the hydrogen atoms in the structure have been located and their coordinates have been refined. In the unit cell, the CBOOA molecules associate in antiparallel pairs. The interaction between the neighbouring molecules if of the van der Waal's type.