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本文报告β-氰乙基-(α-二茂铁基-隣溴代)苄基醚C_(?)H_5FeC_5H_4CH(OC_2H_4CN)C_6H_4Br的分子和晶体結构。晶体属三斜晶系,P(?)空间群。晶胞参数为:a=7.615(2),b=9.581(1)c=12.955(1)(?),α=77.75(1),β=78.35(1),γ=79.17(1)°,z=2。用重原子法解出Fe,Br原子坐标,差Fourier合成解出其他非氢原子坐标。经全矩阵最小二乘法修正,对于2860个独立衍射最终偏离因子R=0.040.结构分析表明,分子中的溴代苯基距二茂铁基较远,位于C_1原子的上方,且C_1原子取不等性SP~3杂化与周围原子键合,使C_(15),C_(31),O,H原子形成变形的四面体构形。
This paper reports the molecular and crystal structure of β-cyanoethyl- (α-ferrocenyl-o-bromo) benzyl ether C_ (?) H_5FeC_5H_4CH (OC_2H_4CN) C_6H_4Br. The crystal is triclinic, P (?) Space group. The unit cell parameters are a = 7.615 (2), b = 9.581 (1) c = 12.955 (1),? = 77.75 (1),? = 78.35 (1),? = 79.17 z = 2. The heavy atom method is used to solve the atomic coordinates of Fe and Br, and the differential Fourier synthesis solves the coordinates of other non - hydrogen atoms. Corrected by the full matrix least square method, the final deviation factor R = 0.040 for 2860 independent diffraction results showed that the brominated phenyl group in the molecule is far from the ferrocene group, located above the C_1 atom, and the C_1 atom is absent Equivalent SP ~ 3 hybrid bonding with the surrounding atoms, so that C_ (15), C_ (31), O, H atoms form a deformed tetrahedron configuration.