Information card for entry 4066374

Structure parameters

• Formula: C40 H50 N2 O2 Zr
• Calculated formula: C40 H50 N2 O2 Zr
• SMILES: [Zr]12([O]=C(N1c1c(cccc1C)C)C(C)(C)C)([O]=C(N2c1c(cccc1C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• 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: 9.719 ± 0.002 Å
• b: 12.169 ± 0.003 Å
• c: 16.612 ± 0.004 Å
• α: 72.624 ± 0.01°
• β: 85.866 ± 0.011°
• γ: 76.118 ± 0.01°
• Cell volume: 1820.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No