Crystal Structure of a Peculiar Polycyclic Aromatic Hydrocarbon Determined by 3D Electron Diffraction

Recently, 7,16-di-tert-butyl-5,14-bis(4-(tert-butyl)phenyl)dibenzo[a,m]rubicene has been reported as a polycyclic aromatic hydrocarbon synthesized through peculiar Scholl reaction and exhibited promising properties for optical electronic applications. This compound previously crystallized solvate, but the presence of disordered solvent molecules hampered complete elucidation its crystal structure. Here we present novel solvent-free phase molecule solved ab initio by 3D electron diffraction (3D ED) from micrometric single crystals. The kinematically dynamically refined structure further corroborated powder X-ray energy minimization calculations, confirming accuracy results achieved ED. work discusses relevance obtained possible technological applications demonstrates overall significance ED structural determination challenging small molecules.