Information card for entry 4130366

Structure parameters

• Formula: C36 H27 Cl5 Ir N5 O2
• Calculated formula: C36 H27 Cl5 Ir N5 O2
• SMILES: [Ir]123([n]4c5ccccc5oc4c4c2cccc4)([n]2c(oc4c2cccc4)c2c3cccc2)[n]2ccccc2c2[n]1[nH]cc2.ClCCl.[Cl-].ClCCl
• Title of publication: Metal-Templated Design: Enantioselective Hydrogen-Bond-Driven Catalysis Requiring Only Parts-per-Million Catalyst Loading.
• Authors of publication: Xu, Weici; Arieno, Marcus; Löw, Henrik; Huang, Kaifang; Xie, Xiulan; Cruchter, Thomas; Ma, Qiao; Xi, Jianwei; Huang, Biao; Wiest, Olaf; Gong, Lei; Meggers, Eric
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 28
• Pages of publication: 8774 - 8780
• a: 10.3862 ± 0.0003 Å
• b: 21.7927 ± 0.0007 Å
• c: 15.7223 ± 0.0005 Å
• α: 90°
• β: 104.915 ± 0.003°
• γ: 90°
• Cell volume: 3438.74 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No