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 crystals is proposed and described. Using molecular and crystal modeling techniques in combination with high-resolution powder diffraction, the 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 approach has particular application where, for example, sample size considerations preclude analysis by single-crystal techniques and provides an accessible alternative to existing strategies, especially where established powder methods fail.