Abstract The tris[(2-methyl-2-phenyl)propyl](2,4-dinitro-phenolato)tin was synthesized by the reaction of bis[tri(2-methyl-2-phenyl)propyltin] oxide with 2,4-dinitrophenol. The compound was characterized by IR, 1H NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with a = 0.9649(0), b = 1.0087(8), c = 3.4867(4) nm, β = 90.965(7)°, Z = 4, V = 3.3933(7) nm3, Dc= 1.369 Mg·m-3, m(MoKa) = 0.796 mm-1, F(000) = 1440, R= 0.0345 and wR = 0.0821. The tin atom has a distorted tetrahedral geometry. The 2D network structure of the complex is formed by hydrogen bonds and π···πeffects. The stabilities, orbital energies and composition characteristics of some frontier molecular orbitals of the complexes have been investigated with the aid of G98W software.