Information card for entry 4104218

Structure parameters

• Common name: Nb-complex
• Formula: C10 H20 Cl3 Nb O2
• Calculated formula: C10 H20 Cl3 Nb O2
• SMILES: [Nb]12(Cl)(Cl)(Cl)([O](CC[O]1C)C)C(=C2CC)CC
• Title of publication: New Tantalum Ligand-Free Catalyst System for Highly Selective Trimerization of Ethylene Affording 1-Hexene: New Evidence of a Metallacycle Mechanism
• Authors of publication: Rocío Arteaga-Müller; Hayato Tsurugi; Teruhiko Saito; Masao Yanagawa; Seiji Oda; Kazushi Mashima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5370 - 5371
• a: 6.9774 ± 0.0005 Å
• b: 7.2895 ± 0.0006 Å
• c: 15.4878 ± 0.0011 Å
• α: 79.058 ± 0.003°
• β: 78.262 ± 0.002°
• γ: 71.287 ± 0.003°
• Cell volume: 723.87 ± 0.1 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No