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Molecular Crystals and Liquid Crystals, Vol.667, No.1, 126-135, 2018
The Role of Host Molecules in the Crystalline Inclusion Compounds: Hexamethylenebis(trimethylammonium) dications as guest species
Two new inclusion compounds, namely (CH3)(3)N+(CH2)(6)N+(CH3)(3)center dot 2Br(-)center dot 2(NH2)(2)CS (1), and (CH3)(3)N+(CH2)(6)N+(CH3)(3)center dot 2(p-HOC6H4COO-)center dot (2)(NH2)(2)CS (2), have been prepared and characterized by X-ray crystallography. In the crystal structure of 1, tetramers comprising pairs of thiourea molecules and bromide anions by N-H center dot center dot center dot S and N-H center dot center dot center dot Br hydrogen bonds are joined with the methyl groups of hexamethylenebis( trimethylammonium) dications to generate a layered 3D structure. Compound 2 exhibits a channel-type host lattice with channels of rectangular cross-section running parallel to the a axis, which are generated by N-H center dot center dot center dot O and N-H center dot center dot center dot S hydrogen bonds between p-hydroxybenzoic anions and thiourea molecules, and the hexamethylenebis(trimethylammonium) dications are arranged separately in each channel. By comparing these two inclusion compounds, the structural difference of the two inclusion compounds is due to the addition of p-hydroxybenzoic acid as the host molecule in the 2. The weak hydrogen bonds have an important role in lattice construction.
Keywords:Thiourea;Hexamethylenebis(trimethylammonium);Hydrogen bonds;Inclusion compounds;Crystal structure