Fig. 2: Studies of CHCl3@1.
From: Latent porosity of planar tris(phenylisoxazolyl)benzene
a Single-crystal structure of CHCl3@1 along the crystallographic b-axis generated from a chloroform solution of 1. b The structure of the dimeric pair of 1, highlighted in red as depicted in a. The dipole moment induced by an isoxazole ring is shown as a blue arrow. c The single-crystal structure of CHCl3@1 along the crystallographic c-axis. The stacked structure comprises a pair of 1, which is highlighted in red, as depicted in a. d Top, side, and front views of the single-crystal structure of CHCl3@1. The two perpendicularly arranged molecules of 1, highlighted in purple, are stacked in piles. The pair of chloroform molecules is encapsulated within the tubular pore. e Hirshfeld surface of CHCl3@1 mapped with dnorm. f Relative contributions to the Hirshfeld surface area for intermolecular contacts calculated from the structure are shown in e. The labels of the contact atoms denote Cl(CHCl3)–Cl(CHCl3), Cl(CHCl3)–O(1), Cl(CHCl3)–H(1), H(CHCl3)–C(1), and H(CHCl3)–N(1), from top to bottom. The labels indicate close contacts between other atoms; the details are shown in the Supplementary Information (Supplementary Fig. 5). Minimally disordered CHCl3 molecules were omitted for clarity.
