Crystal structure of p-xylene@silicalite-1

Abstract

In order to observe the maximum adsorption amount and arrangement state of p-xylene mol­ecules in a microporous single-crystal of silicalite-1 (SL-1), single-crystal X-ray diffraction analysis was performed.

The crystal structure of a highly loaded complex of silicalite-1 (SL-1) with eight mol­ecules of p-xylene per unit cell has been solved by single-crystal X-ray diffraction. In the crystal, four symmetrical Si₂₄O₄₈·2C₈H₁₀ subunits per unit cell are observed. The p-xylene mol­ecules sit at two different positions within the SL-1 channels. The first mol­ecule is located at the inter­section of the sinusoidal and straight channels, while the second guest mol­ecule is positioned in the center of the double ten-membered ring (10-MR) of the sinusoidal channel.