AN AB-INITIO APPROACH TO CRYSTAL-STRUCTURE DETERMINATION USING HIGH-RESOLUTION POWDER DIFFRACTION AND COMPUTATIONAL CHEMISTRY TECHNIQUES - APPLICATION TO 6,13-DICHLOROTRIPHENDIOXAZINE

An alternative route for the crystal structure solution of molecular c rystals is proposed and described. Using molecular and crystal modelin g techniques in combination with high-resolution powder diffraction, t he crystal structure of 6,13-dichlorotriphendioxazine, a commercially important dye molecule, has been solved. An independent single-crystal validation is performed by way of structure verification. The approac h has particular application where, for example, sample size considera tions preclude analysis by single-crystal techniques and provides an a ccessible alternative to existing strategies, especially where establi shed powder methods fail.