N-苄基-N-(2-氰乙基)-二茂铁磺酰胺的晶体和分子结构  

Crystal and Molecular Structure of C_(5)H_(5)FeC_(6)H_(4)SO_(2)N(C_(2)H_(4)CN)CH_(2)C_(6)H_(5)

作　　者：新民[1] 韩玉鼎 刘启旺[1] 胡玉才[1] 黄锦顺[2] Xin Min;Han Yuding;Liu Qiwang;Hu Yucai;Huang Jinsun(Neimenggu University Huhehaote;Fujian Institute of Research on the Structure of Matter,Academia Sinica Fuzhou)

机构地区：[1]内蒙古大学化学系 [2]中国科学院福建物质结构研究所

出　　处：《高等学校化学学报》1986年第11期1031-1034,共4页Chemical Journal of Chinese Universities

摘　　要：N-等基-N-(2-氰乙基)-二茂铁磺酰胺[C_(5)H_(5)FeC_(5)H_(4)SO_(2)N(C_(2)H_(4)CN)CH_(2)C_(6)H_(5)]为黄色柱状晶体,属单斜晶系,空间群P21/n,晶胞参数为:α=8.750(1),b=12.876(5),c=16.744(2)A,β=94.75(1)°,V=1880.0A3,Z=4,计算密度Dcalc=1.442g/cm^(3)。在CAD-4四园衍射仪上,用MoKα射线收集衍射数据,用Patterson函数法和差值Fourior合成求解晶体结构。经以2226个独立衍射点用全矩阵最小二乘修正,最后使偏离因子R=0.0466.分子中S原子、N原子以不等性sp3杂化与周围原子健合。The crystal structure of C_(5)H_(5)FeC_(5)H_(4)SO_(2)N(C_(2)H_(4)CN)CH_(2)C_(6)H_(5) was determined by X-ray analysis The crystal is monoclinic,belonging to space group P21/n with unit cell dimensions.a=8.750(1),b=12.876(5),c=16.744(2)Åβ=94.75(1),V=1880.0Å3,Z=4,Dc=1.442g/cm3.The intensities of 2226 independent reflections with I≥2°(I)were collected on a GAD-4 four-circle diffractometer using Mo Ka radiation.The structure was solved by Patterson method and difference fourier synthesis,and refined by full-matrix Least-squares.Final discrepancy factor R=0.0466.All calculations were performed with a PDP 11/34 computer using SDP programs.The coordination features of S and N atoms of the molecule are discussed.

关 键 词：二茂铁 单斜晶系 晶体结构 衍射数据 磺酰胺 计算密度 衍射仪 函数法 

分 类 号：O62[理学—有机化学]