Refinement of the structure of thiourea: A neutron diffraction study at 293 K

Abstract

The room temperature structure of thiourea was refined on the basis of new neutron diffraction intensities. An improved R -value of 0.054 was obtained. The molecule is found to be planar, with one hydrogen atom about 0.07 Å out of plane. This out-of-plane H atom is associated with the strongest hydrogen bond, linking molecules in continous chains. The more accurate data obtained from this study are being used in an investigation of bonding electron density in thiourea.