Information card for entry 4104170

Structure parameters

• Formula: C45 H33 B F20 Si Ti
• Calculated formula: C45 H33 B F20 Si Ti
• SMILES: [Ti]1234567([cH]8[c]1([Si](C)(C)C)[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: 9.647 ± 0.0008 Å
• b: 12.96 ± 0.001 Å
• c: 17.683 ± 0.002 Å
• α: 102.781 ± 0.001°
• β: 90.754 ± 0.002°
• γ: 96.832 ± 0.002°
• Cell volume: 2139 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No