Information card for entry 4104168

Structure parameters

• Formula: C42 H25 B F20 Ti
• Calculated formula: C42 H25 B F20 Ti
• SMILES: [Ti]1234567([cH]8[cH]1[cH]2[cH]3[c]48C(C)(C)[C]15=[CH]6C(=CC(=[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: 12.0159 ± 0.0009 Å
• b: 19.541 ± 0.001 Å
• c: 15.977 ± 0.001 Å
• α: 90°
• β: 91.83 ± 0.001°
• γ: 90°
• Cell volume: 3749.5 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No