Information card for entry 4083909

Structure parameters

• Formula: C19 H23 Cl Zr
• Calculated formula: C19 H23 Cl Zr
• SMILES: [Zr]123456789%10%11(Cl)([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]8[cH]9[cH]%10[cH]%111
• 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: 13.0988 ± 0.0004 Å
• b: 15.4055 ± 0.0006 Å
• c: 8.6435 ± 0.0003 Å
• α: 90°
• β: 108.877 ± 0.0017°
• γ: 90°
• Cell volume: 1650.39 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 4
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No