Experimental Charge Density Analysis of p‑O2NC6F4CNSSN•, a Dithiadiazolyl Molecular Radical

The experimental electron density distribution of p‑O2NC6F4CNSSN•, a dithiadiazolyl radical, has been determined from a high-resolution X-ray diffraction experiment at 100 K. The atomic charges obtained according to Bader partitioning through integration over the atomic basins reveal charge transfer from the –CNSSN ring to the –NO2 moiety. There is an electric polarization of the molecule along the 2-fold axis in the [110] direction, which is also a symmetry axis of the molecule. Analysis of the topological properties of the electron density has evidenced a range of interactions. The presence of a bond critical point along the S···N contacts previously identified as significant for communication between spins confirms an intermolecular interaction between these spin-bearing atoms. Particular attention has been given to the charge density spatial orientation around the sulfur and nitrogen atoms because of the previously identified role of these atoms in the appearance of ferromagnetism at very low temperatures.