Information card for entry 4072127

Structure parameters

• Formula: C39 H67 N3 O3 Zr
• Calculated formula: C39 H67 N3 O3 Zr
• SMILES: [Zr]1(N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(OC(C)C)(OC(C)C)[O]=C(N(C)C)C(C)C
• Title of publication: Neutral Metallocene Ester Enolate and Non-Metallocene Alkoxy Complexes of Zirconium for Catalytic Ring-Opening Polymerization of Cyclic Esters
• Authors of publication: Ning, Yalan; Zhang, Yuetao; Rodriguez-Delgado, Antonio; Chen, Eugene Y.-X.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5632
• a: 18.4222 ± 0.0017 Å
• b: 23.949 ± 0.002 Å
• c: 18.8965 ± 0.0018 Å
• α: 90°
• β: 101.982 ± 0.002°
• γ: 90°
• Cell volume: 8155.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No