Synthesis and Crystal Structure of 1,4,7,10-Tetrakis-(2-(2,3-difluorophenyl)ethyl)-1,4,7,10-tetraazacyclododecane

The new compound 1,4,7,10-tetrakis-(2-(2,3-difluorophenyl)ethyl)-1,4,7,10-tetrazacyclododecane 2 has been synthesized and structurally characterized by single-crystal X-ray diffraction. The molecule turned into diamond crystals grown from CH3CN by slow diffusion at room temperature. It crystallizes in the triclinic system, space group P (1) over bar with a = 9.543(2), b = 10.507(3), c = 10.734(3) angstrom, alpha = 60.979(3), beta = 81.870(4), gamma = 84.279(4)degrees, V = 931.1(4) angstrom(3), Z = 1, D-c = 1.307 g/cm(3), C40H44F8N4, M-r = 732.79, F(000) = 384, mu = 0.105 mm(-1), T = 296(2) K, MoKa radiation (lambda = 0.71073), R = 0.0494 and wR = 0.0989 for 1589 observed reflections with I > 2 sigma(I). Hydrogen bonds and C-H center dot center dot center dot pi stacking interactions in 2 contribute to a supramolecular structure. Moreover, compound 2 has been determined by H-1 NMR, C-13 NMR, MS, IR spectra and elemental analysis.