Information card for entry 4110025

Structure parameters

• Formula: C60 H88 N4 O6 Zr
• Calculated formula: C60 H88 N4 O6 Zr
• SMILES: [Zr]1234(OO1)(OO2)([N](=CC=[N]3c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)[N](=CC=[N]4c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1
• Title of publication: Multi-electron Activation of Dioxygen on Zirconium(IV) to Give an Unprecedented Bisperoxo Complex
• Authors of publication: Corneliu Stanciu; Mary E. Jones; Phillip E. Fanwick; Mahdi M. Abu-Omar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12400 - 12401
• a: 11.6553 ± 0.0002 Å
• b: 22.845 ± 0.0005 Å
• c: 21.8219 ± 0.0006 Å
• α: 90°
• β: 95.986 ± 0.004°
• γ: 90°
• Cell volume: 5778.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No