Information card for entry 4106859

Structure parameters

• Formula: C23 H51 Cl N6 O2 Zr
• Calculated formula: C23 H51 Cl N6 O2 Zr
• SMILES: [Zr]123(Cl)(OC(=[N]2CC(C[N]3=C(O1)N(C(C)C)C(C)C)(C)C)N(C(C)C)C(C)C)(N(C)C)[NH](C)C
• Title of publication: Mechanistic Elucidation of Intramolecular Aminoalkene Hydroamination Catalyzed by a Tethered Bis(ureate) Complex: Evidence for Proton-Assisted C-N Bond Formation at Zirconium
• Authors of publication: David C. Leitch; Rachel H. Platel; Laurel L. Schafer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15453 - 15463
• a: 11.0282 ± 0.0009 Å
• b: 11.7606 ± 0.0009 Å
• c: 12.5485 ± 0.0011 Å
• α: 73.031 ± 0.003°
• β: 84.601 ± 0.004°
• γ: 75.168 ± 0.003°
• Cell volume: 1504.5 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0825
• 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