Information card for entry 4088686

Structure parameters

• Formula: C28 H32 Zr
• Calculated formula: C28 H32 Zr
• SMILES: [Zr]1234567([c]8([c]1([c]2([c]13[c]4([c]5([c]6([c]781)C)C)C)C)C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Zirconium and Hafnium Permethylpentalene Compounds
• Authors of publication: Chadwick, F. Mark; Cooper, Robert T.; O’Hare, Dermot
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2092
• a: 10.2282 ± 0.0002 Å
• b: 16.256 ± 0.0004 Å
• c: 13.7689 ± 0.0004 Å
• α: 90°
• β: 100.696 ± 0.0009°
• γ: 90°
• Cell volume: 2249.57 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.11
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No