Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-diyl)bis(1 H -imidazol-3-ium-3,1-diyl)]bis(propane-1-sulfonate) dihydrate

Udvardy, Antal and De, Sourav and Gál, Gyula Tamás and Papp, Gábor Csaba and Czégéni, Csilla Enikő and Joó, Ferenc (2020) Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-diyl)bis(1 H -imidazol-3-ium-3,1-diyl)]bis(propane-1-sulfonate) dihydrate. ACTA CRYSTALLOGRAPHICA SECTION E: CRYSTALLOGRAPHIC COMMUNICATIONS, 76 (8). pp. 1353-1356. ISSN 2056-9890

Preview

Text wm5571.pdf Download (499kB) | Preview

Abstract

The crystal structure of the title compound, C16H26N4O6S2·2H2O, a water-soluble di-N-heterocyclic carbene ligand precursor was determined using a single crystal grown by the slow cooling of a hot N,N-di­methyl­formamide solution of the compound. The dihydrate crystallizes in the monoclinic space group P21/c, with half of the zwitterionic mol­ecule and one water mol­ecule of crystallization in the asymmetric unit. The remaining part of the mol­ecule is completed by inversion symmetry. In the mol­ecule, the imidazole ring planes are parallel with a plane-to-plane distance of 2.741 (2) Å. The supra­molecular network is consolidated by hydrogen bonds of medium strength between the zwitterionic mol­ecules and the water mol­ecules of crystallization, as well as by π–π stacking inter­actions between the imidazole rings of neighbouring mol­ecules and C—H...O hydrogen-bonding inter­actions.

Actions (login required)

Edit Item