Information card for entry 4105498

Structure parameters

• Formula: C25 H57 N7 O2 Zr
• Calculated formula: C25 H57 N7 O2 Zr
• SMILES: [Zr]123([O]=C(N2CC(CN3C(=[O]1)N(C(C)C)C(C)C)(C)C)N(C(C)C)C(C)C)(N(C)C)N(C)C.N(C)C
• Title of publication: Broadening the Scope of Group 4 Hydroamination Catalysis Using a Tethered Ureate Ligand
• Authors of publication: David C. Leitch; Philippa R. Payne; Christine R. Dunbar; Laurel L. Schafer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 18246 - 18247
• a: 13.987 ± 0.0012 Å
• b: 16.1923 ± 0.0012 Å
• c: 14.2982 ± 0.0011 Å
• α: 90°
• β: 95.248 ± 0.003°
• γ: 90°
• Cell volume: 3224.7 ± 0.4 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: 0.0456
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No