THE CRYSTAL-STRUCTURE OF TRIPHENDIOXAZINE AS SOLVED BY A NEW AB-INITIO METHOD UTILIZING HIGH-RESOLUTION POWDER DIFFRACTION AND COMPUTATIONAL CHEMISTRY TECHNIQUES

Authors
FAGAN PG ROBERTS KJ DOCHERTY R CHORLTON AP POTTS GD JONES W
Citation
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
Citations number
35
Categorie Soggetti
Crystallography
Journal title
Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals → ACNP
ISSN journal
1058725X
Volume
248
Year of publication
1994
Pages
277 - 289
Database
ISI
SICI code
1058-725X(1994)248:<277:TCOTAS>2.0.ZU;2-N
Abstract
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.