Decafluoroquarterphenyl - crystal and molecular structure solved from X-ray powder data

Abstract

Abstract The structure of decafluoroquarterphenyl has been solved and refined from laboratory X-ray powder data. Structure analysis and ab initio Hartree-Fock calculation showed that the molecules are held by electrostatic interactions and weak hydrogen bonds. A Rietveld refinement supported by slack constraints gave dihedral angles which agreed with those found in similar compounds. In molecules such as these, where the planarity of the rings is known a-priori, and there is little improvement in the fit to the diffraction data at the expense of distorting the structure, conventional slack constrained Rietveld refinement may not bring much additional information and therefore may not be worth the additional effort at the end of the structure solution process.