Information card for entry 4088680

Structure parameters

• Formula: C28 H36 Zr
• Calculated formula: C28 H36 Zr
• SMILES: [c]12([c]34[c]56[c]7([c]8([c]3(C)[Zr]39%10%11%12%13%14%1524678([c]5([c]1%13C)C)[c]1([c]%15([c]3([c]2%12[c]9([c]%14([c]%10([c]%1112)C)C)C)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: 16.522 ± 0.0003 Å
• b: 16.5205 ± 0.0003 Å
• c: 18.4637 ± 0.0004 Å
• α: 90.0147 ± 0.0008°
• β: 89.9752 ± 0.0008°
• γ: 117.307 ± 0.0009°
• Cell volume: 4478.08 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 100 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: 0.1816
• Residual factor for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections: 0.1557
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0521
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No