Information card for entry 4066378

Structure parameters

• Formula: C58 H68 N4 O2 Zr
• Calculated formula: C58 H68 N4 O2 Zr
• SMILES: [Zr]123([N](c4c(C)cccc4C)=C(O1)C(C)(C)C)(OC(=[N]2c1c(C)cccc1C)C(C)(C)C)N(C(=C(N3c1c(C)cccc1C)Cc1ccccc1)Cc1ccccc1)c1c(cccc1C)C
• Title of publication: Synthesis, Structure, and Insertion Reactivity of Zirconium and Hafnium Amidate Benzyl Complexes
• Authors of publication: Thomson, Robert K.; Schafer, Laurel L.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 16
• Pages of publication: 3546
• a: 13.036 ± 0.004 Å
• b: 22.774 ± 0.007 Å
• c: 16.957 ± 0.005 Å
• α: 90°
• β: 94.825 ± 0.01°
• γ: 90°
• Cell volume: 5016 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0888
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No