Information card for entry 4066281

Structure parameters

• Formula: C59 H92 N6 O3 Zr
• Calculated formula: C59 H92 N6 O3 Zr
• SMILES: [Zr]123(OC(=[N]2c2c(cccc2C(C)C)C(C)C)N2CCCCC2)(OC(N2CCCCC2)=[N]3c2c(C(C)C)cccc2C(C)C)(OC(=[N]1c1c(cccc1C(C)C)C(C)C)N1CCCCC1)CC(C)(C)C
• Title of publication: Zirconium Alkyl Complexes Supported by Ureate Ligands: Synthesis, Characterization, and Precursors to Metal−Element Multiple Bonds†
• Authors of publication: Leitch, David C.; Schafer, Laurel L.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5162
• a: 24.5106 ± 0.0009 Å
• b: 24.5106 ± 0.0009 Å
• c: 18.9897 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9880 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No