Crystal structure and Hirshfeld surface analysis of 4,4 ′ -dimethoxybiphenyl-3,3 ′ ,5,5 ′ -tetracarboxylic acid dihydrate

In the crystal of the title compound, C18H14O10 · 2H2O, the arene rings of the biphenyl moiety are tilted at an angle of 24.3   (1) ° , while the planes passing through the carboxyl groups are rotated at angles of 8.6   (1) and 7.7   (1) ° out of the plane of the benzene ring to which they are attached. The crystal structure is essentially stabilized by O — H...O bonds. Here, the carboxyl groups of neighbouring host molecules are connected by cyclic R22(8) synthons, leading to the formation of a three-dimensional network. The water molecules in turn form helical supramolecular strands running in the direction of the crystallographic c-axis (chain-like water clusters). The second H atom of each water molecule provides a link to a methoxy O atom of the host molecule. A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H...O/O...H (37.0%), H...H (26.3%), H...C/C...H (18.5%) and C...O/O...C (9.5%) interactions.

Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Hanauer, T. Seichter, W. Mazik, M. Tags: biphenyl derivative O — H...O hydrogen bonds supramolecular motifs water cluster helical supramolecular strands Hirshfeld surface crystal structure research communications Source Type: research