In this work, the novel compound [HNC 5 H 4 B(OH) 2 -4][Pt(CN) 4 ] (1) has been synthesized and structurally characterized. The compound (1) crystallizes in monoclinic, space group P2 1 /c, a=5.6159(11) Å, b=14.656(3) Å, c=11.619(2) Å, =90, β= 110.35(3), γ=90, V= 896.6(3) Å 3 , Z=2. The optimum molecular geometry parameters have been investigated with the DFT/B3LYP method. All geometric parameters are found in good agreement with crystallographic and computational results. Contributions of fragments molecular orbitals (HOFO-LUFO) to frontier molecular orbitals (HOMO-LUMO) are calculated charge transferred from Pt moiety to other fragments.