超分子化合物C_(11)H_6N_2O·H_3PO_4·H_2O的合成与晶体结构  

Synthesis and Crystal Structure of Supramolecular Compound C_(11)H_6N_2O·H_3PO_4·H_2O

作　　者：冯秀玲[1] 张玉平[1] 

机构地区：[1]怀化学院化学与化学工程系,湖南省418008

出　　处：《光谱实验室》2012年第6期3581-3585,共5页Chinese Journal of Spectroscopy Laboratory

基　　金：怀化学院科学研究项目(HHUQ.2009-10)

摘　　要：采用水热反应法合成超分子化合物C11H6N2O.H3PO4.H2O,通过元素分析、红外光谱和X射线单晶衍射对其组成、结构进行分析。该化合物属于三斜晶系,空间群P-1,晶胞参数a=0.73350(6)nm,b=0.74191(7)nm,c=1.15692(14)nm,α=96.395(2)°,β=92.9940(10)°,γ=90.3440(10)°,V=0.62477(11)nm3,Z=2,F(000)=308,Dc=1.585g.cm-3,最终偏差因子R1=0.0521,wR2=0.1282。该化合物的不对称单元由3个独立的分子4,5-二氮芴-9-酮、磷酸和水分子构成,氢键连接分子形成三维超分子化合物。The supramolecular compound C11H6N2O·H3PO4·H2O was synthesized by hydrothermal reaction, and the constitution and structure of compound were characterized by elemental analysis,IR spectrum and single crystal X-ray diffraction analysis. The compound belongs to triclinic system,space group P-1 ,and cell parameters were as follows.a= 0. 73350（6）nm,b= 0. 74191 （7）nm,c=1. 15692（14）nm,a=96. 395（2）°,β=92, 9940（10）°,γ=90. 3440（10）°,V=0. 62477（11） nmS,Z = 2, F （000） = 308, Dc = 1. 585g · cm-3, the final deviation factor R1= 0. 0521 and wR2=0. 1282. The compound contains three independent molecules 4, 5-diazafluoren-9-one, one phosphoric acid and one water molecule. The hydrogen bonds connect molecules to form a three-dimensional supermolecule compound.

关 键 词：4 5-二氮芴-9-酮 氢键 晶体结构 

分 类 号：O434.13[机械工程—光学工程] O657.33[理学—光学]