Information card for entry 4514158

Structure parameters

• Formula: C14 H13 Cl3 O4
• Calculated formula: C14 H13 Cl3 O4
• SMILES: C1(=O)[C@@](c2ccccc2O1)(C)C(=O)OC(C(Cl)(Cl)Cl)(C)C
• Title of publication: Asymmetric Nucleophilic Catalysis with an Octahedral Chiral-at-Metal Iridium(III) Complex
• Authors of publication: Cruchter, Thomas; Medvedev, Michael G.; Shen, Xiaodong; Mietke, Thomas; Harms, Klaus; Marsch, Michael; Meggers, Eric
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5151
• a: 7.1346 ± 0.0003 Å
• b: 14.8376 ± 0.0006 Å
• c: 15.0064 ± 0.0006 Å
• α: 90°
• β: 98.492 ± 0.002°
• γ: 90°
• Cell volume: 1571.17 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No