Experimental\nCharge Density Analysis of <i>p</i>‑O<sub>2</sub>NC<sub>6</sub>F<sub>4</sub>CNSSN<sup>•</sup>, a Dithiadiazolyl\nMolecular Radical

The experimental electron density distribution of <i>p</i>‑O<sub>2</sub>NC<sub>6</sub>F<sub>4</sub>CNSSN<sup>•</sup>, a dithiadiazolyl radical, has been determined from\na high-resolution\nX-ray diffraction experiment at 100 K. The atomic charges obtained\naccording to Bader partitioning through integration over the atomic\nbasins reveal charge transfer from the –CNSSN ring to the –NO<sub>2</sub> moiety. There is an electric polarization of the molecule\nalong the 2-fold axis in the [110] direction, which is also a symmetry\naxis of the molecule. Analysis of the topological properties of the\nelectron density has evidenced a range of interactions. The presence\nof a bond critical point along the S···N contacts previously\nidentified as significant for communication between spins confirms\nan intermolecular interaction between these spin-bearing atoms. Particular\nattention has been given to the charge density spatial orientation\naround the sulfur and nitrogen atoms because of the previously identified\nrole of these atoms in the appearance of ferromagnetism at very low\ntemperatures.