Synthesis and Crystal Structure of a Novel Supramolecular Compound [Mg(H 2 O) 6 ](C 16 H 11 O 4 SO 3 ) 2 ·10H 2 O

A hydrolyte of magnesium 7‐methoxyl‐4′‐hydroxylisoflavone‐3′‐sulfonate ([Mg(H 2 O) 6 ](C 16 H 11 O 4 SO 3 ) 2 ·10H 2 O) was synthesized and its crystal structure was determined by X‐ray diffraction analyses. The crystal belongs to triclinic crystal system, space group P‐ 1 with cell constants a = 0.7359(1) nm, b = 0.9935(1) nm, c = 1.6335(2) nm, α = 91.16(1)°, β = 92.07(1)°, γ = 106.53(1)°, V = 1.1436(2) nm 5 and Z = 1. The results show that the title compound consists of [Mg(H 2 O) 6 ] 2+ , C 16 H 11 O 4 SO 3‐ and H 2 O. Mg(II) is located at the symmetry center of the title compound. [Mg(H 2 O) 6 ] 2+ , C 16 H 11 SO 3 − and H 2 O form fourteen kinds of hydrogen bonds. The distance of 0.351 nm between parallel isoflavone rings shows a #‐# stacking interaction. The hydrogen bonds and #‐# stacking interaction lead to supramolecular formation with three‐dimensional network structure. The title compound was also characterized by IR and 1 H NMR spectra.