Abstract
The crystal and molecular structure of nitrobenzene was determined at 103 K by X-ray diffraction, yieldingR=0.034 and a highly precise geometry of the molecule (esds of bond lengths ≤0.001 Å and bond angles ≤0.1°). The bond angles in the ring agree very well with additive scheme based on angular substituent parameters. X-X electron density maps support the view that the C-N bond does not exhibitπ-character, and, hence, the nitro group interacts with the ring mostly by inductive effects.
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Boese, R., Bläser, D., Nussbaumer, M. et al. Low temperature crystal and molecular structure of nitrobenzene. Struct Chem 3, 363–368 (1992). https://doi.org/10.1007/BF00678559
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DOI: https://doi.org/10.1007/BF00678559