Three centrosymmetric 4,4’-bis(N’-substituted acylthioureido)biphenyls were synthesized by the reaction of acyl isothiocyanates with 4,4’-biaminobiphenyl or 3,3’-dimethyl-4,4’-biaminobiphenyl. The structures of the target compounds were confirmed by UV, IR and 1H NMR spectra. And the crystal structure of the compound 4,4’-bis(N’-benzoylthioureido)biphenyl was resolved by an X-ray single crystal diffraction method, which belongs to triclinic system with space group P-1 and a＝0.53447(11) nm, b＝1.03086(13) nm, c＝1.15550(13) nm, α＝98.24(3)°, β＝96.95(3)°, γ＝99.43(3)°, Z＝2, Dc＝1.379 g/cm3, V＝0.61472(16) nm3, F(000)＝266, R1＝0.0506 and wR2＝0.1335 for 1761 observed reflections with I＞2σ(I). The molecule structure is centrosymmetric, and there are two types of intramolecular hydrogen bonds N—H…O and C—H…S, which form two edged six-membered rings. The intermolecular N—H…S hydrogen bonds form R22(8) rings and link the molecules into ribbons, then two kinds of CH-π interactions between the adjacent ribbons result in a 3D supramolecular structure.

Key words: centrosymmetric, substituted biphenyl, synthesis, crystal structure, bis-acylthiourea