Information card for entry 4066280

Structure parameters

• Formula: C47 H59 N5 O2 Zr
• Calculated formula: C47 H59 N5 O2 Zr
• SMILES: C1(=[N]2c3cccc(c3c3c([N]4[Zr]2(Cc2ccccc2)([n]2ccccc2)(O1)(Cc1ccccc1)OC=4N(C(C)C)C(C)C)cccc3C)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: 15.151 ± 0.002 Å
• b: 18.936 ± 0.003 Å
• c: 15.576 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4468.7 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No