Information card for entry 7157757

Structure parameters

• Common name: Chiral Iridicyle 1
• Chemical name: Chiral Iridicyle 1
• Formula: C31 H31 Cl Ir N O
• Calculated formula: C31 H31 Cl Ir N O
• SMILES: [Ir]12345(Cl)([N]6=C(O[C@H]([C@H]6c6ccccc6)c6ccccc6)c6ccccc16)[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: 11.3621 ± 0.0009 Å
• b: 11.4447 ± 0.0009 Å
• c: 11.5177 ± 0.0009 Å
• α: 90°
• β: 119.266 ± 0.001°
• γ: 90°
• Cell volume: 1306.54 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No