Docking stations in porous crystals unlock elusive molecular structures

Writing in Nature, Wu et al.¹ report a groundbreaking method for determining previously elusive molecular structures. The researchers developed a crystalline porous material containing molecular ‘docking stations’ that securely capture flexible molecules that have long alkyl chains (hydrocarbon groups that contain chains of carbon atoms). By fixing the conformation of these otherwise highly flexible molecules in the host material’s rigid crystal lattice, the X-ray structures of the molecules can be determined at atomic resolution. This advance addresses a long-standing challenge that has hindered drug developers, materials scientists and chemists who study compounds isolated from natural sources, all of whom need precise insight into the structures of alkyl-bearing compounds that resist analysis by conventional crystallography.