Information card for entry 4080587

Structure parameters

• Formula: C36 H52 Cl5 Hf2 Li O2
• Calculated formula: C36 H52 Cl5 Hf2 Li O2
• SMILES: [c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Hf]15%102346789[Cl][Hf]2346789([c]%11([c]2([c]3([c]24[c]6([c]7([c]8([c]9%112)C)C)C)C)C)C)([Cl]1)([Cl]5)[Cl][Li]([O]1CCCC1)([Cl]%10)[O]1CCCC1)C)C)C)C)C)C
• Title of publication: Synthesis and Characterization of Group 4 Permethylpentalene Dichloride Complexes
• Authors of publication: Cooper, Robert T.; Chadwick, F. Mark; Ashley, Andrew E.; O’Hare, Dermot
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2228
• a: 12.262 ± 0.0001 Å
• b: 12.6405 ± 0.0002 Å
• c: 12.6817 ± 0.0002 Å
• α: 90°
• β: 102.117 ± 0.0005°
• γ: 90°
• Cell volume: 1921.85 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No