Fig. 5: Molecular assembly structure of CnSS.

a PXRD patterns at 260 K (S1 phase), 320 K (S2 phase), and 346 K (S2 phase) with index assignments for the 100, 110, 200, and 001 reflections. b Bowl-to-bowl inversion from the A (up) to the B (down) conformation. c Unit cell of C2SS (viewed along the c-axis) based on the single-crystal X-ray diffraction analysis at 300 K. The A and B columns coexist in the unit cell with an occupation ratio of A/B = 2/1, suggesting a permanent dipole moment along the c-axis. d Schematic arrangement of the A and B columns in the hexagonal columnar (black solid lines) and trigonal (green dotted lines) lattices. The A and B columns are shown as pink and blue bowls, respectively.