Abstract
The crystal and molecular structures of hexaiodobenzene $({\mathrm{C}}_{6}{\mathrm{I}}_{6})$ have been investigated at high pressure up to 9.7 GPa and at room temperature by x-ray powder diffraction technique. The crystal structure under pressure up to 9.7 GPa maintained its monoclinic ${P2}_{1}/c,$ which was observed at atmospheric pressure. A 25.5% compression in volume at 9.7 GPa involves remarkable decreases in the b-axis length and intermolecular I-I distances among adjacent molecules located on the b axis and a bc plane. Pressurization causes six iodine atoms to be suspended from an average plane of the molecule. Such a transformation enhances the intermolecular charge transfer interaction.
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