Information card for entry 4104172

Structure parameters

• Formula: C53 H40 B F20 N2 V
• Calculated formula: C53 H40 B F20 N2 V
• SMILES: [V]12345(=Nc6ccc(cc6)C)(N(C(C)C)C(C)C)[cH]6[c]4([cH]3[cH]2[cH]16)C(C)(C)C1=[CH]5C(=CC(=C1)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: 15.858 ± 0.002 Å
• b: 15.996 ± 0.002 Å
• c: 20.876 ± 0.002 Å
• α: 90°
• β: 104.36 ± 0.002°
• γ: 90°
• Cell volume: 5130.1 ± 1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1106
• 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