Crystal and Molecular Structure of a New Mono-substituted Titanocene Complex, {(η￣5-Cp) [η￣5-(1-(4-OCH_3) C_6H_4) C_6H_(10)Cp] (TiCl_2)} ·0.3 (n-C_6H_(14))  

作　　者：田军 胡宁海 等 

机构地区：[1]ChangchunInstituteofAppliedChemistry,ChineseAcadem [2]ChangchunInstituteofAppliedCh

出　　处：《Chinese Journal of Structural Chemistry》1995年第2期83-87,共5页结构化学（英文）

摘　　要：Cyclopentadienyl)[η￣5- (1-(4-methoxyphenyl)cyclohexyl)-cyclopentadienyl]titanium dichloride has been synthesized through a novel modified reaction route. The molecular structure of the title complex was determined by single-crystal Xray diffraction. Crystallographic data: C_(23)H_(26)Ocl_2Ti· 0. 3C_6H_(14),M_r=462. 44, triclinic, P1, a=11. 704(2) , b= 16. 340(4) , C=6. 824(1), a=90. 51(2) , β= 106. 98(1), γ=69. 82(2)°, V= 1165. 4(4) , Z=2, D_c= 1. 317 g/cm￣3, μ(MoKa) = 6. 2cm￣(-1), F(000) = 486 , and the final R= 0. 059 and R_w= 0. 085 for 2723 observed reflections with I>3σ(I). The cyclopentadienyl ring is symmetrically bonded to Ti(Ti-C distances 2. 361 (5)～2. 386 (5)) but the substituted cyclopentadienyl ring is asymmetrically bonded (Ti C2. 327 (4)～2. 438 (4)). The solvent petroleum-ether is disordered in the crystal.?-Cyclopentadienyl)[η￣5- (1-(4-methoxyphenyl)cyclohexyl)-cyclopentadienyl]titanium dichloride has been synthesized through a novel modified reaction route. The molecular structure of the title complex was determined by single-crystal Xray diffraction. Crystallographic data: C_(23)H_(26)OCl_2Ti· 0. 3C_6H_(14),M_r=462. 44, triclinic, P1, a=11. 704(2) , b= 16. 340(4) , C=6. 824(1), a=90. 51(2) , β= 106. 98(1), γ=69. 82(2)°, V= 1165. 4(4) , Z=2, D_c= 1. 317 g/cm￣3, μ(MoKa) = 6. 2cm￣(-1), F(000) = 486 , and the final R= 0. 059 and R_w= 0. 085 for 2723 observed reflections with I>3σ(I). The cyclopentadienyl ring is symmetrically bonded to Ti(Ti-C distances 2. 361 (5)～2. 386 (5)) but the substituted cyclopentadienyl ring is asymmetrically bonded (Ti C2. 327 (4)～2. 438 (4)). The solvent petroleum-ether is disordered in the crystal.

关 键 词：crystal structure mono-substituted titanocene complex metallocene Derivative 

分 类 号：O614.411[理学—无机化学] O76[理学—化学]