Information card for entry 4088682

Structure parameters

• Formula: C20 H28 Zr
• Calculated formula: C20 H28 Zr
• SMILES: [c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Zr]15%10%112346789(C[CH]1=[CH2]5)C[CH]%11=[CH2]%10)C)C)C)C)C)C
• 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: 7.5632 ± 0.0002 Å
• b: 8.7831 ± 0.0003 Å
• c: 14.0811 ± 0.0005 Å
• α: 95.1349 ± 0.0012°
• β: 99.086 ± 0.0014°
• γ: 108.575 ± 0.0015°
• Cell volume: 865.71 ± 0.05 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: 0.0494
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections: 0.1105
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No