Information card for entry 4073557

Structure parameters

• Formula: C16 H16 Cl2 F6 Zr
• Calculated formula: C16 H16 Cl2 F6 Zr
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1([Zr]16782345([cH]2[cH]1[cH]6[cH]7[c]82CCC(F)(F)F)(Cl)Cl)CCC(F)(F)F
• Title of publication: Synthesis of 3,3,3-Trifluoropropyl Substituted Cyclopentadienes and Their Zirconocene Derivatives: Catalytic Applications in the Polymerization of Ethylene
• Authors of publication: Steffen, Andreas; Hagemeister, Timo; Braun, Thomas; Jutzi, Peter; Neumann, Beate; Stammler, Hans-Georg
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5289
• a: 20.5177 ± 0.0014 Å
• b: 6.6645 ± 0.0007 Å
• c: 14.6427 ± 0.0014 Å
• α: 90°
• β: 114.193 ± 0.006°
• γ: 90°
• Cell volume: 1826.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No