Crystal structure of an organometallic macrocyclic compound

School of Chemistry, Yangzhou University
○Yao-Cheng Shi Bei-Bei Zhu Chun-Xia Sui

The title compound, C23H22FeN4O2, was synthesized from the acylation of 1, 1'-bis(5-methyl-1H-pyrazolyl)ferrocene. The compound crystallizes in triclinic space group P-1 with unit cell parameters: a = 7.3830(15)Å, b = 11.4020(19)Å, c = 13.3750(15)Å, α = 112.310(17)°, β = 94.390(18)°, γ = 108.06(2)°, Z = 2. The crystal structure has been determined using direct methods and refined by full-matrix least-squares to a final R value of 0.0502 for 3776 observed reflections. There is one independent molecule in an asymmetric unit. By double C-H…O hydrogen bonds, molecules of the title compound are linked into a [010] chain [H10…O1i = 2.49Å, C10…O1i = 3.369(5)Å, C10-H10…O1i = 157°; H14…O2i = 2.57Å, C14…O2i = 3.494(5)Å, C14-H14…O2i = 173°; symmetry code: (i) x, y-1, z].