Information card for entry 4066279

Structure parameters

• Formula: C43 H69 N5 O2 Zr
• Calculated formula: C43 H69 N5 O2 Zr
• SMILES: [Zr]123(OC(N(C(C)C)C(C)C)=[N]3CC(C[N]2=C(O1)N(C(C)C)C(C)C)(C)C)([n]1ccccc1)(Cc1ccccc1)Cc1ccccc1.C(CC)CC
• 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: 12.6973 ± 0.0012 Å
• b: 13.7484 ± 0.0012 Å
• c: 14.2131 ± 0.0013 Å
• α: 69.3 ± 0.004°
• β: 69.631 ± 0.004°
• γ: 78.194 ± 0.004°
• Cell volume: 2166.4 ± 0.4 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: 0.0426
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No