Information card for entry 4106857

Structure parameters

• Formula: C64 H104 N12 O4 Zr2
• Calculated formula: C64 H104 N12 O4 Zr2
• SMILES: C1(=[N]2CC(C[N]3[Zr]42([n]2ccccc2)(O1)(N(c1c(C)cccc1C)[Zr]125([N](=C(N(C(C)C)C(C)C)O2)CC(C[N]1=C(N(C(C)C)C(C)C)O5)(C)C)(N4c1c(cccc1C)C)[n]1ccccc1)OC=3N(C(C)C)C(C)C)(C)C)N(C(C)C)C(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: 12.3906 ± 0.0012 Å
• b: 12.5842 ± 0.0013 Å
• c: 13.3974 ± 0.0014 Å
• α: 63.414 ± 0.004°
• β: 67.651 ± 0.004°
• γ: 65.864 ± 0.004°
• Cell volume: 1654.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No