Information card for entry 4104171

Structure parameters

• Formula: C48 H24 B Br F20 O2 Ti
• Calculated formula: C48 H24 B Br F20 O2 Ti
• SMILES: [Ti]123456789%10([cH]%11[cH]1[cH]2[cH]3[c]4%11C(C)(C)[c]15[cH]6[c]7([cH]8[c]9([cH]%101)C)C)(C#[O])C#[O].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.Brc1ccccc1
• 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: 15.902 ± 0.002 Å
• b: 17.78 ± 0.002 Å
• c: 17.1 ± 0.002 Å
• α: 90°
• β: 115.144 ± 0.002°
• γ: 90°
• Cell volume: 4376.7 ± 0.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No