Information card for entry 4103402

Structure parameters

• Formula: C33 H55 N3 O2 Zr
• Calculated formula: C33 H55 N3 O2 Zr
• SMILES: [Zr]12345(Oc6c(cc(cc6C6=[N]1C(C)(CO6)C)C(C)(C)C)C(C)(C)C)(N(C)C)(N(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Mechanism of Catalytic Cyclohydroamination by Zirconium Salicyloxazoline Complexes
• Authors of publication: Laura E. N. Allan; Guy J. Clarkson; David J. Fox; Andrew L. Gott; Peter Scott
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15308 - 15320
• a: 19.1703 ± 0.0002 Å
• b: 9.7168 ± 0.0001 Å
• c: 39.0199 ± 0.0006 Å
• α: 90°
• β: 115.416 ± 0.001°
• γ: 90°
• Cell volume: 6564.92 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No