Information card for entry 4071978

Structure parameters

• Formula: C20 H29 Br O Ti
• Calculated formula: C20 H29 Br O Ti
• 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: 14.5885 ± 0.0006 Å
• b: 8.0976 ± 0.0007 Å
• c: 17.6573 ± 0.0008 Å
• α: 90°
• β: 105.287 ± 0.003°
• γ: 90°
• Cell volume: 2012.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.054
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No