Information card for entry 4088685

Structure parameters

• Formula: C51 H69 Hf Li O8
• Calculated formula: C51 H69 Hf Li O8
• SMILES: [c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Hf]2346789(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)C)C)C)C)C)C.[Li]([O]1CCOCC1)([O]1CCOCC1)([O]1CCOCC1)[O]1CCOCC1
• 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: 10.009 ± 0.0001 Å
• b: 21.7049 ± 0.0002 Å
• c: 22.2006 ± 0.0002 Å
• α: 90°
• β: 94.0623 ± 0.0008°
• γ: 90°
• Cell volume: 4810.84 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for all reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9593
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No