A charge density study of crystalline pentafluorobenzoic acid has been carr
ied out using high-resolution X-ray diffraction data collected at 110 K. Tw
o multipole refinement models based on the rigid-pseudoatom formalism were
used for topological analysis, and the results were compared to those of th
eoretical calculations for the isolated molecule. In an analysis of the top
ological parameters at the bond critical points, the discussion focuses on
the C-F bond, the hydrogen bond, and intramolecular and intermolecular weak
(FO)-O-... and (FF)-F-... ' interactions. Moreover, the geometrical distri
bution of the nonbonded valence shell charge concentrations was studied at
oxygen and fluorine atoms on the basis of experimental data.