Abstract
AbstractSoftware from the MiCMoS Molecular Simulation platform (sites.unimi.it/xtal_chem_group/) and from the CryGen set of programs (www.angelogavezzotti.it) is used to prepare a molecular structure from a line formula for a non‐existent molecule, dubbed ‘fakein’. Possible crystal structures are generated in chiral space groups P21 and P212121, and for racemate in space groups P1− and P21/c. Lattice energies and crystal densities are in line with experimental values for organic molecules. Chiral crystals are less stable, and may not easily form hydrogen bonds, while bulk crystal stabilization is provided mostly by polarization‐dispersion. Hydrogen bonding and crystal packing are discussed in terms of molecular pairing modes. Links to possible experiments and to absolute crystal structure prediction are outlined, but the main aim here is to demonstrate that relevant solid‐state information can be derived if that goal is not achieved, actually even if the real substance is not available.
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