Information card for entry 4066376

Structure parameters

• Formula: C45 H62 Hf N2 O3
• Calculated formula: C45 H62 Hf N2 O3
• SMILES: [Hf]123(OC(=[N]3CC(C)(C[N]2=C(O1)C12CC3CC(CC(C1)C3)C2)C)C12CC3CC(CC(C2)C3)C1)([O]1CCCC1)(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: 11.4687 ± 0.0012 Å
• b: 17.4135 ± 0.0018 Å
• c: 22.171 ± 0.002 Å
• α: 103.586 ± 0.001°
• β: 94.322 ± 0.002°
• γ: 109.066 ± 0.003°
• Cell volume: 4011.6 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No