二水合4,4′-偶氮二苯甲酸的晶体结构(英文)

Crystal Structure of 4,4′-Azodibenzoic Acid Dihydrate

报道了二水合4,4′-偶氮二苯甲酸的晶体结构,C14H14N2O6,Mr=306.27,晶体属正交晶系,空间群为P na21,晶胞参数:a=1.181 97(15)nm,b=0.394 32(5)nm,c=3.096 7(4)nm,V=1.443 3(3)nm3,Z=4,Dc=1.409 M g/m3,F(000)=640,μ=0.112 mm-1,(λM oKα)=0.071 073 nm,R1=0.064 7 and wR2=0.149 2,2 758独立衍射点(I>2σ(I)).晶体堆积通过苯环的π-π堆积和羧基与水的分子间氢键作用而稳定,形成超分子结构.

4,4′-azodibenzoic acid dihydrate, C14H14N2O6, Mr= 306. 27, belongs to orthorhombic crystal system, space group is Pna21 with cell parameters：a= 1. 181 97（15） nm,b=0. 394 32（5） nm,c=3. 096 7（4） nm,V= 1.443 3（3） nm^3,Z=4,Dc=1. 409 Mg/m^3,F（000）=640,μ=0.112 mm%-1,λ（MoKα）=0.071 073 nm,R1=0.064 7 and wR2=1492 for 2 758 independent reflections with I〉2σ（I）. The crystal packing is stabilized by π-π stacking of benzene rings and intermolecular hydrogen bonding involving the carboxyl group and hydrate molecule and forms supramolecular structure.