Information card for entry 4067894

Structure parameters

• Formula: C43 H39 Cl2 O Zr
• Calculated formula: C43 H39 Cl2 O Zr
• SMILES: [Zr]1234(Cl)(Cl)(Oc5c(c(cc(c5c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.c1ccccc1
• Title of publication: Structure‒Activity Correlation for Relative Chain Initiation to Propagation Rates in Single-Site Olefin Polymerization Catalysis
• Authors of publication: Manz, Thomas A.; Caruthers, James M.; Sharma, Shalini; Phomphrai, Khamphee; Thomson, Kendall T.; Delgass, W. Nicholas; Abu-Omar, Mahdi M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 602
• a: 10.9415 ± 0.0007 Å
• b: 27.5346 ± 0.0018 Å
• c: 12.2533 ± 0.0005 Å
• α: 90°
• β: 101.981 ± 0.004°
• γ: 90°
• Cell volume: 3611.1 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No