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.
|Journal||Acta Crystallographica Section B: Structural crystallography and crystal chemistry|
|Publication status||Published - 1976|
de With, G., Harkema, S., & Feil, D. (1976). Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 32(12), 3178-3185. https://doi.org/10.1107/S0567740876009904