Information card for entry 4066282

Structure parameters

• Formula: C62 H110 N10 O4 Zr2
• Calculated formula: C62 H110 N10 O4 Zr2
• SMILES: [Zr]1234(N(c5c(C(C)C)cccc5C(C)C)[Zr]567(OC(=[N]6CC(C[N]7=C(O5)N(C(C)C)C(C)C)(C)C)N(C(C)C)C(C)C)N3c3c(C(C)C)cccc3C(C)C)OC(=[N]2CC(C[N]4=C(O1)N(C(C)C)C(C)C)(C)C)N(C(C)C)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: 12.8587 ± 0.0008 Å
• b: 29.109 ± 0.002 Å
• c: 18.1209 ± 0.0013 Å
• α: 90°
• β: 91.361 ± 0.003°
• γ: 90°
• Cell volume: 6780.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No