Information card for entry 4110024

Structure parameters

• Formula: C52 H72 N4 Zr
• Calculated formula: C52 H72 N4 Zr
• SMILES: [Zr]12(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C=CN2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 22.6391 ± 0.0005 Å
• b: 10.4105 ± 0.0005 Å
• c: 21.8924 ± 0.0008 Å
• α: 90°
• β: 112.59 ± 0.0014°
• γ: 90°
• Cell volume: 4763.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.082
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No