Information card for entry 7157758

Structure parameters

• Common name: Chiral Iridicyle 2
• Chemical name: Chiral Iridicyle 2
• Formula: C31 H31 Cl Ir N O
• Calculated formula: C31 H31 Cl Ir N O
• SMILES: [Ir]12345(c6c(C7O[C@@H]([C@H]([N]1=7)c1ccccc1)c1ccccc1)cccc6)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Chiral cyclometalated iridium complexes for asymmetric reduction reactions.
• Authors of publication: Smith, Jennifer; Kacmaz, Aysecik; Wang, Chao; Villa-Marcos, Barbara; Xiao, Jianliang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 279 - 284
• a: 7.7357 ± 0.0005 Å
• b: 14.3256 ± 0.0009 Å
• c: 22.7397 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2520 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0154
• Residual factor for significantly intense reflections: 0.0146
• Weighted residual factors for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.0334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No