The organic cation in the title mol-ecular salt, CHNCl·Cl, exhibits the effect with a C-H bond of the C atom β to the chloro group donating electrons to the anti-bonding orbital of the C-Cl bond to stabilize the conformation [Cl-C-C-C = -68.6 (6)°], as confirmed by DFT geometry optimizations that show a lengthening of the C-Cl bond relative to that of the conformation. Of further inter-est is the higher point group symmetry of the crystal (), compared that of the that of the mol-ecular cation, which arises from a supra-molecular head-to-tail square arrangement of four mol-ecular cations that circulate in a counterclockwise direction when viewed down the tetra-gonal axis.
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| http://dx.doi.org/10.1107/S2414314623000159 | DOI Listing |
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