Information card for entry 4106856

Structure parameters

• Formula: C28 H55 N7 O2 Zr
• Calculated formula: C28 H55 N7 O2 Zr
• SMILES: [Zr]123([O]=C(N3CC(CN2C(N(C(C)C)C(C)C)=[O]1)(C)C)N(C(C)C)C(C)C)(N(C)C)N(C)C.n1ccccc1
• 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: 13.319 ± 0.003 Å
• b: 16.01 ± 0.002 Å
• c: 15.468 ± 0.002 Å
• α: 90°
• β: 99.281 ± 0.007°
• γ: 90°
• Cell volume: 3255.2 ± 0.9 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: 0.0734
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No