Information card for entry 7120770

Structure parameters

• Formula: C37 H48 Zr2
• Calculated formula: C37 H48 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]4%12[cH]6%11[cH]7%10[cH]85[cH]12[Zr]1259%10%11%1234678[c]3([c]1([c]2([c]15[c]9([c]%10([c]%11([c]%1231)C)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: 9.4522 ± 0.0001 Å
• b: 15.4296 ± 0.0002 Å
• c: 23.235 ± 0.0003 Å
• α: 89.097 ± 0.001°
• β: 88.321 ± 0.001°
• γ: 72.418 ± 0.001°
• Cell volume: 3228.91 ± 0.07 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: 0.0879
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No