Information card for entry 7706995

Structure parameters

• Common name: EH055
• Formula: C31 H33 N Zr
• Calculated formula: C31 H33 N Zr
• SMILES: [Zr]123456789%10%11(N(c%12ccccc%12)c%12ccccc%12)([c]%12([c]%10(C)[c]6(C)[c]65[c]1%12[c]4([c]%11(C)[c]76C)C)C)[cH]1[cH]9[cH]8[cH]2[cH]31
• Title of publication: CO₂ activation by permethylpentalene amido zirconium complexes.
• Authors of publication: Hamilton, Elizabeth A.; Kilpatrick, Alexander F. R.; Turner, Zoë R; Fraser, Duncan A. X.; Buffet, Jean-Charles; O'Hare, Dermot
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 13
• Pages of publication: 4494 - 4498
• a: 8.1146 ± 0.0002 Å
• b: 10.0804 ± 0.0003 Å
• c: 16.0623 ± 0.0005 Å
• α: 82.184 ± 0.002°
• β: 75.558 ± 0.001°
• γ: 70.826 ± 0.001°
• Cell volume: 1199.67 ± 0.06 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No