The use of simulation methods to obtain the structure and conformation of 10-cyano-9,9′-bianthryl by electron diffraction and high-resolution imaging

Experimental electron diffraction patterns and high-resolution images were used to determine the space group and unit cell dimensions of 10-cyano-9,9′-bianthryl. Subsequently the molecular conformation was calculated by semi-empirical quantum-mechanical methods. The molecule was then placed with the appropriate symmetry into the unit cell and the conformational as well as the packing energy deduced by an iterative procedure until good agreement was obtained between experiment and theory.