Information card for entry 7706993

Structure parameters

• Formula: C21 H29 N Zr
• Calculated formula: C21 H29 N Zr
• SMILES: [Zr]123456789%10%11(N(C)C)([cH]%12[cH]6[cH]7[cH]8[cH]9%12)[c]6([c]%10(C)[c]4(C)[c]43[c]1(C)[c]%11([c]5(C)[c]264)C)C
• 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: 8.1033 ± 0.0002 Å
• b: 8.7177 ± 0.0002 Å
• c: 13.9689 ± 0.0004 Å
• α: 97.798 ± 0.001°
• β: 92.906 ± 0.001°
• γ: 105.175 ± 0.001°
• Cell volume: 939.73 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0515
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No