(Z)-1-溴-2-(对氯苯基)-1,2-双(对甲氧苯基)-乙烯晶体结构

题目化合物(C₂₂H₁₈O₂ClBr)为单斜晶系,空间群为(P2₁)/n,晶胞参数a=19.502(10)?,b=9.118(5)?,c=11.233(6)?;β=88.18(1)°。结构由MULTAN-80确定。首先在E图上确定了溴原子位置,由加权傅里叶综合定出了其余26个非氢原子坐标。原子坐标按各向同性和各向异性温度因子各修正两轮后,计算差值电子密度图,从差值图上找出了全部氢原子。氢原子坐标按各向同性和非氢原子按各 关键词：

THE CRYSTAL STRUCTURE OF (Z)-l-BROMO-2-(p-CHLOROPHENYL)-l,2-DI(p-METHOXYPHENYL)-ETHYLENE

This compound (C₂₂H₁₈O₂ClBr) is monoclinic, with space group P2₁/n and α = 19.502(10)?, b = 9.118(5)?, c = 11.233(6)?, β = 88.18(1)?. The structure was determined by MULTAN-80. First, the bromine atom was located on the .E-map and the remaining 26 non-hydrogen atoms were determined by weighted Fourier synthesis. The atomic parameters were refined isotropically and anisotropically for two cycles respectively, then all the hydrogen atoms were located in the subsequent difference synthesis. Full matix least square refinement was made with the non-hydrogen atoms anisotropically and hydrogen atoms isotropically, to a final discrepency factor of R = 0.0776.
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