Accession Number : AD0755319

Title :   Crystal and Molecular Structure of Benzylidenemalononitrile,

Corporate Author : DEFENCE STANDARDS LABS MARIBYRNONG (AUSTRALIA)

Personal Author(s) : Wright,D. A. ; Williams,D. A.

Report Date : 11 OCT 1971

Pagination or Media Count : 10

Abstract : Benzylidenemalononitrile, C10H6N2 crystallizes in the monoclinic space group. The structure was solved by fitting cojointly an assumed molecular shape to both the near-origin peaks of the sharpened vector map and the distribution in the Harker (U,1/2,W) section, followed by trial-and-error establishment of the y coordinates. The structure was then refined by full-matrix least squares. Steric hindrance of the malononitrile group and a hydrogen atom in the ortho position of the phenyl ring causes simultaneous expansion of the bond angles between the malononitrile group and the benzylidene group and rotations of these groups relative to each other. These constraints cause the two groups to be non-planar.

Descriptors :   (*NITRILES, *MOLECULAR STRUCTURE), (*CRYSTAL STRUCTURE, NITRILES), CHEMICAL BONDS, X RAY DIFFRACTION, AUSTRALIA

Subject Categories : Crystallography
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE