Information card for entry 7120772

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(=[CH]41[C]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: 14.4103 ± 0.0003 Å
• b: 13.6833 ± 0.0003 Å
• c: 16.547 ± 0.0004 Å
• α: 90°
• β: 107.418 ± 0.001°
• γ: 90°
• Cell volume: 3113.14 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No