M. Podsiadło, A. Katrusiak
Jul 1, 2009
Citations
0
Influential Citations
9
Citations
Journal
CrystEngComm
Abstract
The new structure of chloroiodomethane, CH2ClI, has been determined at ambient pressure and 180 K. This polymorph IV is orthorhombic, space group Pna21 with Z = 8. It is a unique symmetry among all classes of isostructural dihalomethane crystals determined so far in low-temperature or at high pressure, despite the fact that the electrostatic matching between the net charges of the molecules is a common feature to the CH2ClI phase IV and all the other dihalomethane crystals. Likewise, the exceptional arrangement of CH2ClI molecules in phase IV is governed by electrostatically attractive halogen⋯halogen and C–H⋯halogen directional interactions. Their directional character has been shown to result from the specific distribution of the electrostatic potential on the molecular surface. The formation of small voids in CH2ClI phase IV and its density (2.83 g cm−3), much lower than that of phase III (3.09 g cm−3), can be explained by the packing efficiency of the two competing patterns of the electrostatically aggregated molecules.