. 2020 Apr 30;76(Pt 5):524–529. doi: 10.1107/S2053229620005690

Table 2. Total intermolecular interaction energies (kJ mol⁻¹) involving the DMSO molecules in form I, calculated using the PIXEL method, applied to the DFT-D-optimized structures.

Structure	Disorder component	Refinement temperature (K)	a (Å)	b (Å)	c (Å)	E _tot DMSO–TFDIB	E _tot DMSO–DMSO
Form I	A	297	11.819	18.418	6.075	−107.4	−25.0
Form I	B	297	11.819	18.418	6.075	−112.0	−27.4
Form I	C	120	10.673	18.002	6.547	−109.8	−44.6

Table 2. Total inter­molecular inter­action energies (kJ mol−1) involving the DMSO mol­ecules in form I, calculated using the PIXEL method, applied to the DFT-D-optimized structures.