Information card for entry 4104169

Structure parameters

• Formula: C43 H27 B F20 Ti
• Calculated formula: C43 H27 B F20 Ti
• SMILES: [Ti]123456789%10([cH]%11[c]4([cH]3[cH]2[cH]1%11)C(C)(C)C[c]15[cH]6[c]8([cH]9[c]%10([cH]71)C)C)(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Versatile Coordination of Cyclopentadienyl-Arene Ligands and Its Role in Titanium-Catalyzed Ethylene Trimerization
• Authors of publication: Edwin Otten; Aurora A. Batinas; Auke Meetsma; Bart Hessen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5298 - 5312
• a: 14.173 ± 0.003 Å
• b: 18.378 ± 0.003 Å
• c: 29.769 ± 0.005 Å
• α: 90°
• β: 97.089 ± 0.004°
• γ: 90°
• Cell volume: 7695 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1613
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No