Fig. 4: Geometries of benzene dimers and crystal structures of 3D⊃benzene determined by single-crystal X-ray diffraction.
From: Parallel-stacked aromatic molecules in hydrogen-bonded inorganic frameworks
The hydrogen atoms in the 3D crystal packing representations have been omitted for clarity. Color code: Si = red; O = blue; C = gray; H = white. 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: Hydrogen bonds between Q8H8 molecules: orange; twist angle: green; line vertically connecting a centroid to the molecular plane of another guest: blue. a Geometries of benzene dimers: (A) T-shaped, (B) parallel-displaced, (C) parallel-D6h, and (D) parallel-D6d. b polarized micrograph and c crystal photograph with cell axes, which were drawn by CrysAlisPro software; d 3D crystal packing; e hydrogen-bonding interactions; f 3D space-filling representation; g visualization of the solvent-accessible surface of the one-dimensional pores calculated using the software Olex2; h partial space-filling views of the stacked guest molecules; i top view and diagonal view of the geometry of the stacked guest molecules.
