Information card for entry 4088681

Structure parameters

• Formula: C20 H28 Hf
• Calculated formula: C20 H28 Hf
• SMILES: [c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Hf]15%10%112346789(C[CH]1=[CH2]5)C[CH]%10=[CH2]%11)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: 7.4644 ± 0.0003 Å
• b: 8.8177 ± 0.0004 Å
• c: 13.872 ± 0.0006 Å
• α: 96.197 ± 0.002°
• β: 98.933 ± 0.002°
• γ: 106.408 ± 0.003°
• Cell volume: 854.06 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No