Fig. 6: Crystal structures of 3D crystals encapsulating heteroaromatic molecules.

Crystal structures of 3D⊃thiophene (a–c) and 3D⊃selenophene (d–f) determined by single-crystal X-ray diffraction. The orientation of the guest molecules in 3D⊃thiophene and 3D⊃selenophene was disordered, and a representative orientation is shown for clarity. The hydrogen atoms in the 3D crystal packing representations have been omitted for clarity. Color code: Si = red; O = blue; C = gray; H = white; S = yellow; Se = orange. The green and red points are the centroids of the guest molecules, and the light blue plane passes through a guest molecule. The dashed line color scheme is as follows: a line connecting the centroids of two guests: red; line vertically connecting a centroid to the molecular plane of another guest: blue. a, d 3D crystal packing; b, e partial space-filling views of the stacked guest molecules; c, f top view and diagonal view of the geometry of the stacked guest molecules.