Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination

G. de With, Sybolt Harkema, D. Feil

    Research output: Contribution to journalArticleAcademic

    59 Downloads (Pure)


    The crystal structure and electronic charge distribution of pyrazine (1,4-diazabenzene) has been determined at 184 K by X-ray methods. The structural results of Wheatley [Acta Cryst. (1957), 10, 182-187] have been confirmed. A clear indication of bonding effects is obtained. Neither positional and thermal parameters nor difference-Fourier maps are affected by extinction. The effect of thermal diffuse scattering (TDS) on positional parameters is also negligible. However, after correction for TDS, thermal parameters increase significantly. The difference-Fourier map is influenced by TDS as well as the inclusion of high-order Fourier terms.
    Original languageUndefined
    Pages (from-to)3178-3185
    JournalActa Crystallographica Section B: Structural crystallography and crystal chemistry
    Issue number12
    Publication statusPublished - 1976


    • IR-59136

    Cite this