Information card for entry 7120771

Structure parameters

• Formula: C36 H46 Zr2
• Calculated formula: C36 H46 Zr2
• SMILES: [c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Zr]15%10%11%122346789[c]23([c]41([cH]15[cH]5%10[cH]6%11[cH]%122[Zr]2789%10%11%1234156[c]1([c]2([c]7([c]28[c]9([c]%10([c]%11([c]%1212)C)C)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: 13.3867 ± 0.0002 Å
• b: 14.8682 ± 0.0002 Å
• c: 16.7564 ± 0.0002 Å
• α: 96.391 ± 0.001°
• β: 109.561 ± 0.001°
• γ: 90.021 ± 0.001°
• Cell volume: 3120.59 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No