cg0155144_si_001.cif (12.14 kB)
The Structure of m-Xylylenediguanidinium Sulfate: A Putative Molecular Tweezer Ligand for Anion Chelation
dataset
posted on 2001-06-19, 00:00 authored by Michael G. Hutchings, Martin C. Grossel, Daniel A. S. Merckel, A. Margaret Chippendale, Mark Kenworthy, Gary McGeorgeWhile solution 1H and 13C NMR spectra of the sulfate salt of m-xylylenediguanidinium dication 2
indicate a symmetrical conformation for the cation, a single-crystal X-ray structural determination of 2 reveals that
this dication does not offer symmetrical tweezer-like coordination toward sulfate in the solid state (consistent with
solid phase 13C NMR spectra) but rather assembles into a complex three-dimensional H-bonded network in which
the two guanidinium arms adopt different conformations, and all guanidinium N−H units plus one C−H unit of
each CH2 group are involved in H-bonds to sulfate.