知识与财富的链接
合成的标题化合物晶体属单斜晶系, 空间群为P2~1/α, 晶胞参数为:α=0.9771(2), b=1.6752(6), c=1.1552(3)nm; β=109.23(2)°, 体积V=1.785(2)nm^3, Z=4, D~x=1.42g/cm^3, 最终偏差因子R=0.047, R~ω=0.051。结构分析表明, 在N'H-C(S)-NH-C(O)中的羰基氧和N'上的氢之间生成分子内氢键, 其为包括氢原子在内的平面六元环, 并且在二茂铁中的两个茂环平行。结合^1HNMR, IR谱矛以确证, 指出N原子上的氢应在高场(～8.0)N'上的氢原子化学位移应在低场(～12,0)。
Synthesis and crystal structure of title molecule is reported here. The crystal belongs to monoclinic, space group P2~1/α with unit cell arameters of α=0.9771(2), b=1.6752(6), c=1.1552(3)nm, β=109.23(2)°, V=1.785(2)nm^3, M~γ=406.21, Z=4, D~x=1.42g/cm^3. The final refinement converges with R=0.047 and R~ω=0.051 for 1603 observed independent reflections. In this crystal, there is an intramolecular hydrogen bond between the amino and carbonyl group of N'H-C(S)-NH-C(O), which forms a planar six-membered ring and is parallel to the Cp ring of ferrocene moiety. The proton on N'H (between phenyl and thiocarbonyl) gives δ 12.8 at lower field due to the intramolecular deshielding effect and that of NH (between the carbonyl and thiocarbonyl) δ 8.5 at high field.
