Information card for entry 4083912

Structure parameters

• Formula: C24 H28 Zr
• Calculated formula: C24 H28 Zr
• SMILES: [Zr]123456789%10%11([c]%12([c]1([c]2([c]13[c]4([c]5([c]6([c]7%121)C)C)C)C)C)C)([cH]1[cH]%11[cH]%10[cH]9[cH]81)C1C=CC=C1
• Title of publication: Early Transition Metal Permethylpentalene Complexes for the Polymerization of Ethylene
• Authors of publication: Chadwick, F. Mark; Cooper, Robert T.; Ashley, Andrew E.; Buffet, Jean-Charles; O’Hare, Dermot M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 14
• Pages of publication: 3775
• a: 8.8304 ± 0.0001 Å
• b: 8.8783 ± 0.0001 Å
• c: 14.3868 ± 0.0002 Å
• α: 75.8081 ± 0.0007°
• β: 86.3727 ± 0.0007°
• γ: 62.3999 ± 0.0007°
• Cell volume: 967.39 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6545
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No