Information card for entry 4088683

Structure parameters

• Formula: C15.5 H22 Zr
• Calculated formula: C15.5 H22 Zr
• SMILES: [Zr]123456789([c]%10([c]1([c]2([c]13[c]4([c]5([c]6([c]7%101)C)C)C)C)C)C)[CH3][Zr]1234567(C8)([CH3]9)[c]8([c]1([c]2([c]13[c]4([c]5([c]6([c]781)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: 11.3802 ± 0.0001 Å
• b: 19.2215 ± 0.0002 Å
• c: 13.2547 ± 0.0002 Å
• α: 90°
• β: 103.283 ± 0.0007°
• γ: 90°
• Cell volume: 2821.83 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8703
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No