Neutron powder and ab initio structure of ortho-xylene: the influence of crystal packing on phenyl ring geometry at 2 KElectronic supplementary information (ESI) available: neutron diffraction data and comparison of bond parameters from neutron and ab initio data. See http://www.rsc.org/suppdata/cc/a9/a908599h/

Abstract

Crystal packing effects in the previously unknown structure of ortho-xylene are found to induce a high degree of strain to the phenyl ring which is not observed in high-level ab initio structure calculations or in the crystal structures of the para and meta isomers; the potential for aromatic hydrogen bonding in the structure is discussed.