Boese, Roland; Blaeser, Dieter; Nussbaumer, Michael:

Low-temperature crystal and molecular structure of nitrobenzene.

In: Structural Chemistry, Jg. 3 (1992) ; Nr. 5, S. 363-368
ISSN: 1040-0400
Zeitschriftenaufsatz / Fach: Chemie
The crystal and mol. structure of nitrobenzene was detd. at 103 K by x-ray diffraction, yielding R = 0.034 and a highly precise geometry of the mol. (esds of bond lengths ?0.001 .ANG. and bond angles ?0.1 Deg). The bond angles in the ring agree very well with additive scheme based on angular substituent parameters. X-X electron d. maps support the view that the C-N bond does not exhibit p-character, and, hence, the nitro group interacts with the ring mostly by inductive effects.