Information card for entry 7120769

Structure parameters

• Chemical name: [η8-Pn*Zr]2(μ-η6:η6-C6H6)
• Formula: C34 H42 Zr2
• Calculated formula: C34 H42 Zr2
• SMILES: [c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Zr]15%10%11%122346789[CH]23=[CH]41[CH]15=[CH]5%11[CH]6%10=[CH]2%12[Zr]2789%10%11%1234156[c]1([c]2([c]7([c]28[c]9([c]%12([c]%10([c]%1112)C)C)C)C)C)C)C)C)C)C)C)C
• Title of publication: Zirconium arene triple-decker sandwich complexes: Synthesis, electronic structure and bonding
• Authors of publication: Kilpatrick, Alexander Florian Ross; Green, Jennifer; Turner, Zoe; Buffet, Jean-Charles; O’Hare, Dermot
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 13.4361 ± 0.0003 Å
• b: 14.4172 ± 0.0004 Å
• c: 14.9673 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2899.33 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P b n b
• Hall space group symbol: -P 2bc 2ab
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No