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A combined experimental and theoretical study has been performed on 9-benzyl-3,6-diiodo-9H-carbazole. Experimental X-ray (100.0 K) and room-temperature 13C nuclear magnetic resonance (NMR) studies were supported by advanced density functional theory calculations. The non-relativistic structure optimization was performed and the 13C nuclear magnetic shieldings were predicted at the relativistic level...
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