Fig. 4: Studies of cis-decalin@1 and trans-decalin@1.
From: Latent porosity of planar tris(phenylisoxazolyl)benzene
Images of single-crystal structures of (a) cis-decalin@1 and (b) trans-decalin@1 along the crystallographic b-axis generated from the cis-decalin and trans-decalin solutions of 1, respectively. c Cis-decalin and (d) trans-decalin encapsulation within the pores between two molecules of 1. Hirshfeld surfaces of (e) cis-decalin@1 and (g) trans-decalin@1 mapped with dnorm. Relative contributions to the Hirshfeld surface area for intermolecular contacts calculated from the structures shown in (f) Panel e and (h) Panel g. The labels on the contact atoms denote H(decalin)–H(1 or decalin), H(decalin)–C(1), H(decalin)–N(1), and H(decalin)–O(1), from top to bottom. (i) PXRD patterns for solvent-free powder with the 1α and 1β phases when exposed to (A) cis-decalin vapor and (B) trans-decalin vapor. PXRD patterns of (C) cis-decalin@1 and (D) trans-decalin@1 estimated with Rietveld refinement based on simulated PXRD patterns of (E) cis-decalin@1 and (F) trans-decalin@1 generated from their single-crystal structures.
