Information card for entry 4111604

Structure parameters

• Common name: zirconium
• Chemical name: Zirconium amide O2 adduct
• Formula: C20 H60 N10 O2 Zr3
• Calculated formula: C20 H60 N10 O2 Zr3
• SMILES: CN(C)[O]12[Zr]3456(N(C)C)(N(C)C)[N](C)(C)[Zr]7826(N(C)C)(N(C)C)[N](C)(C)[Zr]158(N(C)C)(N(C)C)([N]3(C)C)[O]47
• Title of publication: Reactions of d0 Group 4 Amides with Dioxygen. Preparation of Unusual Oxo Aminoxy Complexes and Theoretical Studies of Their Formation
• Authors of publication: Ruitao Wang; Xin-Hao Zhang; Shu-Jian Chen; Xianghua Yu; Chang-Sheng Wang; David B. Beach; Yun-Dong Wu; Zi-Ling Xue
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 5204 - 5211
• a: 25.767 ± 0.01 Å
• b: 28.493 ± 0.017 Å
• c: 19.631 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14413 ± 11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No