Hirshfeld Surfaces: A New Tool for Visualising and Exploring Molecular Crystals

Striking new images of molecular crystals are afforded by isosurface rendering of smooth, nonoverlapping molecular surfaces arising from a novel partitioning of crystal space. Surface features characteristic of different types of intermolecular interactions are identified, for example for the edge-to-face C−H⋅⋅⋅π interaction in the packing diagram of benzene shown here.