Accession Number : AD0620755

Title :   THE CRYSTAL STRUCTURE OF THE AZULENE, S-TRINITROBENZENE COMPLEX,

Corporate Author : NATIONAL RESEARCH COUNCIL OF CANADA OTTAWA (ONTARIO) DIV OF PURE PHYSICS

Personal Author(s) : Hanson,A. W.

Report Date : 09 NOV 1964

Pagination or Media Count : 8

Abstract : The crystal is monoclinic P2(1)/a, with Z=4. Unit-cell constants at -95C are a=16.39, b=6.66, c=13.77A, Beta= 96.10 degrees. The formula is C10H8,C6H3N3O6. The structure was determined from the three-dimensional Patterson synthesis, and refined by least-squares procedures. The structure is disordered, with about 7% of the azulene molecules adopting an alternative orientation, but this disorder did not seriously limit the accuracy of the analysis. The azulene molecule is nearly planar, but the s-trinitrobenzene molecule is not. The NO2 groups are twisted out of the plane of the benzene nucleus by amounts which vary, and which are probably determined by molecular environment. The constituent molecules overlap each other with an average interplanar spacing of 3.33A, but two C-N contacts are found to have lengths of 3.30A. (Author)

Descriptors :   (*COMPLEX COMPOUNDS, CRYSTAL STRUCTURE), (*NITROBENZENES, COMPLEX COMPOUNDS), (*POLYCYCLIC COMPOUNDS, COMPLEX COMPOUNDS), CHEMICAL BONDS, MOLECULAR STRUCTURE, MOLECULAR ASSOCIATION, CANADA

Distribution Statement : APPROVED FOR PUBLIC RELEASE