Information card for entry 4071981

Structure parameters

• Formula: C24 H37 Br O Ti
• Calculated formula: C24 H37 Br O Ti
• SMILES: Brc1cc(c(O[Ti]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(C)C)c(c1)C(C)C)C(C)C
• Title of publication: Quantitative Effects of Ion Pairing and Sterics on Chain Propagation Kinetics for 1-Hexene Polymerization Catalyzed by Mixed Cp′/ArO Complexes
• Authors of publication: Manz, Thomas A.; Sharma, Shalini; Phomphrai, Khamphee; Novstrup, Krista A.; Fenwick, Andrew E.; Fanwick, Phillip E.; Medvedev, Grigori A.; Abu-Omar, Mahdi M.; Delgass, W. Nicholas; Thomson, Kendall T.; Caruthers, James M.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5504
• a: 32.9821 ± 0.0009 Å
• b: 9.0983 ± 0.0004 Å
• c: 16.435 ± 0.0007 Å
• α: 90°
• β: 101.449 ± 0.002°
• γ: 90°
• Cell volume: 4833.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No