Crystal and molecular structure of o-benzoquinone

Abstract

Crystals of the title compound are orthorhombic with a= 6·3137(7), b= 5·7985(5), c= 6·8865(6)Å, space group P2₁2₁2 and required molecular symmetry C₂. The structure was determined from Cu-K_α diffractometer data by trial-and-error methods, and refined with the addition of Mo-K_α data from reflexions outside the accessible copper sphere. Final R factors are 0·029 for 295 reflexions observed with Cu radiation, and 0·039 for all 465 observed reflexions.

The ring adopts a slight boat conformation with the oxygen atoms displaced by 0·036 Å on either side of the mean ring plane. The molecular motion is that of a rigid body and appropriate corrections have been made to the molecular geometry. Final bond lengths are CO 1·220, CC 1·341, and C–C 1·552, 1·469, and 1·454 Å.