The Crystal-Structure of Triphendioxazine as Solved by a New Ab-Initio Method Utilizing High-Resolution Powder Diffraction and Computational Chemistry Techniques

Fagan PG; Roberts KJ; Docherty R; Chorlton AP; Potts GD; Jones W

Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.248, 277-289, 1994

DOI10.1080/10587259408027183 Export Citation

The Crystal-Structure of Triphendioxazine as Solved by a New Ab-Initio Method Utilizing High-Resolution Powder Diffraction and Computational Chemistry Techniques

Fagan PG, Roberts KJ, Docherty R, Chorlton AP, Potts GD, Jones W

The crystal structure of Triphendioxazine has been solved by using a combination of high resolution powder diffraction and a number of computational chemistry techniques. The unit cell is bimolecular, space group P2(1)/c with a=6.875 Angstrom, b=5.197 Angstrom, c=17.735 Angstrom and beta=93.617 degrees. Validation of the approach is mediated through an independent single crystal analysis.

Keywords:X-RAY;SYNCHROTRON-RADIATION;FORCE-FIELD;RIETVELD REFINEMENT;NEUTRON-DIFFRACTION;ORGANIC-COMPOUNDS;CARBOXYLIC-ACIDS;HYDROCARBONS;MONOHYDRATE;MOLECULES