Information card for entry 4067893

Structure parameters

• Formula: C60 H56 O Zr
• Calculated formula: C60 H56 O Zr
• SMILES: [Zr]1234(Oc5c(c(cc(c5c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(Cc1ccccc1)Cc1ccccc1.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: 9.7276 ± 0.0002 Å
• b: 11.2587 ± 0.0002 Å
• c: 21.964 ± 0.0005 Å
• α: 78.6497 ± 0.0007°
• β: 87.4688 ± 0.0007°
• γ: 84.6684 ± 0.0008°
• Cell volume: 2347.43 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No