Information card for entry 7024248

Structure parameters

• Formula: C34 H44 N4 O2 Zr
• Calculated formula: C34 H44 N4 O2 Zr
• SMILES: [Zr]12(Oc3[n]1c(C(C)(C)C)ccc3c1ccccc1)(Oc1[n]2c(C(C)(C)C)ccc1c1ccccc1)(N(C)C)N(C)C
• Title of publication: Zirconium bis(pyridonate): a modified amidate complex for enhanced substrate scope in aminoalkene cyclohydroamination.
• Authors of publication: Bexrud, Jason A.; Schafer, Laurel L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 361 - 363
• a: 13.206 ± 0.002 Å
• b: 17.563 ± 0.003 Å
• c: 13.563 ± 0.003 Å
• α: 90°
• β: 92.226 ± 0.011°
• γ: 90°
• Cell volume: 3143.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No