Information card for entry 4104875

Structure parameters

• Formula: C36 H40 N2 O4 S Zn
• Calculated formula: C36 H40 N2 O4 S Zn
• SMILES: [Zn@@]1(OS(=O)(=O)c2c(N3C=1N([C@H]([C@@H]3c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)cccc2)([O]1CCCC1)CC
• Title of publication: Stereogenic-at-Metal Zn- and Al-Based N-Heterocyclic Carbene (NHC) Complexes as Bifunctional Catalysts in Cu-Free Enantioselective Allylic Alkylations
• Authors of publication: Yunmi Lee; Bo Li; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11625 - 11633
• a: 14.1478 ± 0.0012 Å
• b: 21.5812 ± 0.0019 Å
• c: 10.934 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3338.4 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No