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Hbc-Cl was prepared by the reaction of Hex-2,4-diyne-1,6-diol with triphosgene; for synthesis of diol see:
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Chemical Crystallography Laboratory, Oxford, England KOALA is a similar instrument like VIVALDI at the Institut Laue Langevin in Grenoble, France.
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All the calculations were performed using CRYSTAL09 package at HF/6-31G** level by using the coordinates obtained from the experimental structures determined at 90 K (compound 1) and 150 K (compounds 2 and 3), further details are given in the supplementary information.
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