Information card for entry 4107487

Structure parameters

• Formula: C46 H68 N2 O5 Zr
• Calculated formula: C46 H68 N2 O5 Zr
• SMILES: [Zr]123(N(c4ccccc4N1c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Catalytic Reactivity of a Zirconium(IV) Redox-Active Ligand Complex with 1,2-Diphenylhydrazine
• Authors of publication: Karen J. Blackmore; Neetu Lal; Joseph W. Ziller; Alan F. Heyduk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2728 - 2729
• a: 12.424 ± 0.0013 Å
• b: 20.853 ± 0.002 Å
• c: 17.974 ± 0.0019 Å
• α: 90°
• β: 94.01 ± 0.002°
• γ: 90°
• Cell volume: 4645.3 ± 0.8 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• 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: 0.0877
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.2122
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No