4,4'-联苯二甲酸乙醇溶剂化物的晶体结构:包结客体溶剂分子的三维微孔晶格

利用X-射线单晶衍射技术在室温下测定了4,4’-联苯二甲酸乙醇溶剂化物(H2bpa).(ethanol)的晶体结构.结果表明,标题化合物处于三斜晶系,P-1空间群,晶胞参数为:a=1.110 6(1)nm,b=1.227 6(2)nm,c=1.248 8(2)nm,α=103.565(2)°,β=108.187(2)°,γ=97.013(2)°,V=1.536 8(3)nm3,Z=4.晶格中存在两个结晶学独立的H2bpa分子,它们分别通过各自羧基间所形成的分子间双氢键桥相连接,形成两种具有不同延伸方式和取向的一维链状结构,这些一维链相互分离且呈交叉排列,从而构成了具有一维通道的三维微孔主体晶格,客体乙醇分子包结在其中,且与H2bpa分子之间存在氢键相互作用.

Crystal Structure of 4,4'-Biphenyldicarboxylic Acid Ethanol Solvate: A 3-D Microporous Lattice for the Inclusion of Guest Solvents

The crystal structure of 4,4'-biphenyldicarboxylic acid ethanol solvate, viz. (H2bpa) · (ethanol), has been determined by X-ray single-crystal diffraction technique at room temperature. The title compound crystallizes in triclinic system,space group P-1 with a=1.110 6(1) nm, b=1.227 6(2) nm, c= 1.248 8(2) nm, α= 103.565(2)°, β= 108.187(2)°, γ=97.013(2)°, V=1.536 8(3) nm3, Z=4. Two independent H2 bpa molecules are found in this structure, and the linkage of H2 bpa via unusual intermolecular double hydrogen-bonded bridges between the carboxyl groups leads to the formation of two types of 1-D chains that display different propagated fashions and directions. These separated 1-D chains take the intersectant arrangement, and as a consequence, a 3-D microporous host lattice with 1-D channels is afforded, in which the guest ethanol molecules are located and hydrogen bonded to H2 bpa.