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A novel π-extended TTF derivative (C24H20N6S8, Mr = 649.02) has been synthesized and characterized by IR, 1H NMR and MS. The crystal structure was prepared by crystallization from CH2Cl2-Me0H. The crystal belongs to the monoclinic system, space group P21/c with a -5.465(5), b = 26.835(5), c = 10.180(5) , β = 101.929(5)°, V = 1460.7(15) 3, Z = 2, Dc = 1.476 g/cm3, F(000) = 668, μ = 0.638 mm“1, the final R = 0.0390 and wR= 0.0586 for 1694 observed reflections with Ⅰ > 2σ(Ⅰ). The structure reveals planarity of the two dithiole rings, different from the boat-shaped structure usually found in neutral derivatives of TTF. The central ring of the benzene also adopts a planar conformation, while it is twisted from planarity of the two dithiole rings and forms a dihedral angle of 61.8°. The molecule exhibits a three-dimensional supramolecular architecture constructed through hydrogen bonds. In the molecular structure a noticeable feature can be found that there exist S-S interactions which further reinforce the 3D supramolecular framework.
A novel π-extended TTF derivative (C24H20N6S8, Mr = 649.02) has been synthesized and characterized by IR, 1H NMR and MS. The crystal structure was prepared by crystallization from CH2Cl2-Me0H. The crystal belongs to the monoclinic system, space group P21 / c with a -5.465 (5) b = 26.835 (5) c = 10.180 (5) β β = 101.929 (5) ° V = 1460.7 (15) 3 Z = 2 Dc = 1.476 g / cm3, F (000) = 668, μ = 0.638 mm ”1, the final R = 0.0390 and wR = 0.0586 for 1694 observed reflections with I> 2σ (I). The structure reveals planarity of the two dithiole rings, different from the boat-shaped structure usually found in neutral derivatives of TTF. The central ring of the benzene also adopting a planar conformation, while it is twisted from planarity of the two dithiole rings and forms a dihedral angle of 61.8 °. The molecule exhibits a three-dimensional supramolecular architecture constructed through hydrogen bonds. In the molecular structure a noticeable feature can be found that there exist SS interac tions which further reinforce the 3D supramolecular framework.