Information card for entry 4066284

Structure parameters

• Formula: C42 H54 N4 O2 Zr
• Calculated formula: C42 H54 N4 O2 Zr
• SMILES: [Zr]123(OC(N(C(C)C)C(C)C)=[N]3c3c(c(C)ccc3)c3c([N]2=C(O1)N(C(C)C)C(C)C)cccc3C)(Cc1ccccc1)Cc1ccccc1
• 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: 11.772 ± 0.0008 Å
• b: 15.1692 ± 0.0013 Å
• c: 22.6428 ± 0.0018 Å
• α: 90°
• β: 101.173 ± 0.003°
• γ: 90°
• Cell volume: 3966.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No