Molecular and Crystal Structure of 1-(4-Chlorophenyl)-3-(2-nitrophenyl)-1-triazene  

作　　者：费正锆 张德纯 

机构地区：[1]Department of Chemistry,Yancheng Teachers College,Yancheng,224002 [2]Department of Chemistry,Suzhou University,Suzhou,215006

出　　处：《Chinese Journal of Structural Chemistry》2001年第1期27-30,共4页结构化学（英文）

摘　　要：The title compound, 1 (4 chlorophenyl) 3 (2 nitrophenyl) 1 triazene (C 12 \|H 9ClN 4O 2, M r =276.68) crystallized in the orthorhombic system,space group Pbca (#15), with a=7.040(1), b=13.520(2), c=26.253(3), V=2498.8(6) 3, D c =1.471g/cm 3, Z=8, μ (Mo Kα )=0.309mm -1 , F (000)=1136. The final R and wR are 0.0345 and 0\^0608 for 2428 observed reflections ( I>2σ(I) ), respectively. The title molecule has trans geometry about the central triazenyl linkage. The dihedral angle between the two phenyl rings is 5.5(2)° and the twist angle for the nitro group is 6.9(2)°. The whole molecule is almost coplanar, which results mainly from the intramolecular hydrogen bonds and the resonance effect in the middle of the skeleton. In the crystal structure, the inversion centre related molecules are packed anti parallely into mixed stacks through π…π interactions along [100] direction, and the interstack forces are mainly the hydrogen bonds and van der Waals interactions.The title compound, 1 (4 chlorophenyl) 3 (2 nitrophenyl) 1 triazene (C 12 \|H 9ClN 4O 2, M r =276.68) crystallized in the orthorhombic system,space group Pbca (#15), with a=7.040(1), b=13.520(2), c=26.253(3), V=2498.8(6) 3, D c =1.471g/cm 3, Z=8, μ (Mo Kα )=0.309mm -1 , F (000)=1136. The final R and wR are 0.0345 and 0\^0608 for 2428 observed reflections ( I>2σ(I) ), respectively. The title molecule has trans geometry about the central triazenyl linkage. The dihedral angle between the two phenyl rings is 5.5(2)° and the twist angle for the nitro group is 6.9(2)°. The whole molecule is almost coplanar, which results mainly from the intramolecular hydrogen bonds and the resonance effect in the middle of the skeleton. In the crystal structure, the inversion centre related molecules are packed anti parallely into mixed stacks through π…π interactions along [100] direction, and the interstack forces are mainly the hydrogen bonds and van der Waals interactions.

关 键 词：molecular structure crystal structure resonance effect TRIAZENE 

分 类 号：O625.6[理学—有机化学]