Molecular and crystal structure of cyanoformamide

Abstract

C2H2N20, M = 70.051; Pnma; a = 8.519(6), b = 5.427(4), c=7.235(5)A; Z=4; D x= 1.391g·cm -3 ; V=334.49A 3; (MoKa)=0.71069A; F(000) = 144. The structure was solved with direct methods and refined by least-squares analysis to an R = 0.059 including 363 observed reflections. The molecule lies on the mirror plane and must therefore be completely planar. By two intermolecular hydrogen bridges towards the oxygen and the nitrogen atom of the carbonyl and the nitrile group respectively, neighbouring molecules of the same layer are bound together.