THE CRYSTAL-STRUCTURE OF TRIPHENDIOXAZINE AS SOLVED BY A NEW AB-INITIO METHOD UTILIZING HIGH-RESOLUTION POWDER DIFFRACTION AND COMPUTATIONAL CHEMISTRY TECHNIQUES
Pg. Fagan et al., THE CRYSTAL-STRUCTURE OF TRIPHENDIOXAZINE AS SOLVED BY A NEW AB-INITIO METHOD UTILIZING HIGH-RESOLUTION POWDER DIFFRACTION AND COMPUTATIONAL CHEMISTRY TECHNIQUES, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 248, 1994, pp. 277-289
The crystal structure of Triphendioxazine has been solved by using a c
ombination of high resolution powder diffraction and a number of compu
tational chemistry techniques. The unit cell is bimolecular, space gro
up 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 throug
h an independent single crystal analysis.