Crystal structure of triethylenethiophosphoramide

Abstract

Crystals of triethylenethiophosphoramide are monoclinic, a= 11·02, b= 7·32, c= 11·89 Å, β= 99·8°, Z= 4, space group P2₁/c. The structure was determined with Mo-K_α diffractometer data from Patterson and electron-density maps and refined by least-squares methods. The intensity data were of limited accuracy, because of decomposition of the crystal and a high proportion of weak and unobserved reflexions; the final R value was 0·16 for 453 observed reflexions (of a total of 1294 possible). The mean bond distances (and standard deviations of the means) are P–S 1·91 (0·015), P–N 1·64 (0·02), N–C 1·50 (0·02), C–C 1·48 (0·035)Å. The conformations about two of the P–N bonds are staggered, but that about the third P–N bond is between the staggered and eclipsed position. The intermolecular distances correspond to van der Waals interactions.