Information card for entry 7104282

Structure parameters

• Common name: (Zr2Cp2(/n2-OH)2(H2O)6(OSO2C6F5)4(H2O)6)
• Chemical name: [Zr2Cp2(/n2-OH)2(H2O)6(OSO2C6F5)4(H2O)6]
• Formula: C34 H36 F20 O26 S4 Zr2
• Calculated formula: C34 H36 F20 O26 S4 Zr2
• SMILES: [cH]12[cH]3[Zr]4562([cH]1[cH]4[cH]35)([OH2])([OH2])([OH][Zr]1234([cH]5[cH]4[cH]3[cH]2[cH]15)([OH]6)([OH2])([OH2])[OH2])[OH2].c1(S(=O)(=O)[O-])c(F)c(c(c(c1F)F)F)F.Fc1c(S(=O)(=O)[O-])c(c(c(c1F)F)F)F.O.O.O.c1(c(c(c(F)c(F)c1F)F)F)S(=O)(=O)[O-].Fc1c(S(=O)(=O)[O-])c(c(F)c(F)c1F)F.O.O.O
• Title of publication: Synthesis and structure of air-stable Lewis acidic binuclear complex of zirconocene pentafluorophenylsulfonate and its catalytic application in the allylation of carbonyl compounds with tetraallyltin.
• Authors of publication: Qiu, Renhua; Xu, Xinhua; Li, Yinhui; Zhang, Guoping; Shao, Lingling; An, Delie; Yin, Shuangfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 1679 - 1681
• a: 15.4274 ± 0.0009 Å
• b: 12.0826 ± 0.0007 Å
• c: 29.1463 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5433 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No