A new polymorph of 1,4-bis(imidazol-1-ylmethyl)benzene dihydrate and its hydrogen-bonded fivefold interpenetrated CdSO₄network

Abstract

Single crystals of a new polymorph of 1,4-bis(imidazol-1-ylmethyl)benzene dihydrate (bix x 2H(2)O), C(14)H(14)N(4) x 2H(2)O, have been obtained by the hydrothermal method. The asymmetric unit is composed of two independent half-bix molecules, one on an inversion center and one on a twofold axial site, and two water molecules. The disordered water molecules link into discrete tetrameric water units via two O-H...O hydrogen bonds, forming planar R(4)(4)(8) rings. These tetrameric water units and bix molecules are further linked by two O-H...N hydrogen bonds into a three-dimensional network in which an R(20)(20)(106) hydrogen-bonded ring is observed. These large rings lead to the formation of a fivefold interpenetrated network. If both the tetrameric water units and the bix molecules can be regarded as connected nodes, one single three-dimensional net can then be rationalized as a CdSO(4) network. This study indicates that topological methodology can be applied in some cases in order to understand the inherent characteristics of some hydrogen-bonded supramolecular assemblies.

Polymorphism Solvatomorphism 2008

“…The 2008 literature also contained a number of additional reports on the structures and properties of solvatomorphs for various compounds having pharmaceutical interest, and some details of these have been summarized in Table 2 126–141…”

An ice-like water hexamer with \overline{3} symmetry in the hydrogen-bonded structure of 2,3,5,6-tetrafluoro-1,4-bis(imidazol-1-ylmethyl)benzene dihydrate

“…In the field of water chemistry, intense efforts have focused on unravelling the structural morphologies of water aggregates to improve the understanding of the nature of water-water interactions in bulk water or ice (Ludwig, 2001). Small water clusters, (H 2 O) n where n = 3-8, have been extensively studied and structurally characterized; numerous water clusters including tetramers (Zhang, Tian et al, 2007;Xu et al, 2008), pentamers (Ma et al, 2004), hexamers (Ye et al, 2004;Mukhopadhyay & Bernal, 2005;Siddiqui et al, 2008) and octamers (Doedens et al, 2002) reveal various conformations in the crystal hosts in the solid state. Among these, the water hexamer is of great interest since it represents the smallest possible unit that can exhibit some of the properties found in bulk water (Gregory et al, 1997).…”

“…Imidazole-containing ligands such as 1,4-bis(imidazol-1ylmethyl)benzene (bix) (Hoskins et al, 1997a,b;Fan et al, 2005), 1,1-(1,4-butanediyl)bis(imidazole) (bbix) (Ma et al, 2000;Duncan et al, 1996), 1,3,5-tris(imidazol-1-ylmethyl)benzene (tib) (Liu & Tong, 2002) and related species have been used to generate a rich variety of metal-organic architectures with interesting structural topologies and potential properties, as well as many hydrogen-bonding aggregates (Aakerö y et al, 2005(Aakerö y et al, , 2006Zhang, Gembicky et al, 2007;Xu et al, 2008). Considering the weak intermolecular forces among fluorinated compounds, Shreeve and co-workers have reported three novel coordination polymers constructed from transition metals with 2,3,5,6-tetrafluoro-1,4-bis(imidazol-1ylmethyl)benzene (Fbix) (Gao et al, 2006).…”