Information card for entry 4066375

Structure parameters

• Formula: C45 H62 N2 O3 Zr
• Calculated formula: C45 H62 N2 O3 Zr
• SMILES: [Zr]123([O]4CCCC4)(OC(=[N]2CC(C[N]3=C(O1)C12CC3CC(C2)CC(C1)C3)(C)C)C12CC3CC(C2)CC(C1)C3)(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: 8.8174 ± 0.0007 Å
• b: 11.5483 ± 0.0009 Å
• c: 21.155 ± 0.003 Å
• α: 86.984 ± 0.01°
• β: 82.894 ± 0.009°
• γ: 69.81 ± 0.006°
• Cell volume: 2006.1 ± 0.4 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: 0.0494
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No