Information card for entry 4066283

Structure parameters

• Formula: C41 H65 N7 O2 Zr
• Calculated formula: C41 H65 N7 O2 Zr
• SMILES: [Zr]123([O]=C(N(C(C)C)C(C)C)N3CC(CN2C(=[O]1)N(C(C)C)C(C)C)(C)C)([n]1ccccc1)([n]1ccccc1)=Nc1c(cccc1C(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: 13.7003 ± 0.0005 Å
• b: 20.8396 ± 0.0007 Å
• c: 15.398 ± 0.0005 Å
• α: 90°
• β: 94.514 ± 0.001°
• γ: 90°
• Cell volume: 4382.6 ± 0.3 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: 0.1395
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No