Three-dimensional refinement of the structure of β-succinic acid

Abstract

Abstract The crystal structure of β-succinic acid has been refined by three-dimensional Fourier methods, followed by differential refinements with series-termination corrections and anisotropic temperature factors. The central C—C bond at 1·533 Å is shown not to differ significantly from the length of the single bond in diamond, but the next bond connecting the chain to the carboxyl group, C—COOH, is 1·485 ± 0·013 Å and the contraction here is highly significant. The C—O distances are 1·252 and 1·322 Å, with standard deviations of about 0·012 Å. The main feature of the thermal motion is that the movement in the direction of the hydrogen-bonded molecular columns is very much less than in any other direction in the crystal, and also much less than in pure molecular crystals like benzene or naphthalene. In other directions where van der Waals contacts only exist the movement is greater. There is a molecular angular oscillation of perhaps 9° r.m.s. amplitude about an axis close to the axis of the molecular columns. A difference synthesis in the plane of the oxygen atoms is given which shows the hydrogen atom responsible for hydrogen bonding.