Information card for entry 4034898

Structure parameters

• Formula: C29 H44 Cl Ir N3 O P
• Calculated formula: C29 H44 Cl Ir N3 O P
• SMILES: [IrH]12(Cl)([P@@](N[C@H](C3OC[C@H]([N]1=3)C(C)C)C(C)C)(C(C)(C)C)C)[N](=C(c1c2cccc1)C)c1ccccc1
• Title of publication: P-Stereogenic and Non-P-Stereogenic Ir-MaxPHOX in the Asymmetric Hydrogenation of N-Aryl Imines. Isolation and X-ray Analysis of Imine Iridacycles.
• Authors of publication: Salomó, Ernest; Rojo, Pep; Hernández-Lladó, Pol; Riera, Antoni; Verdaguer, Xavier
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4618 - 4627
• a: 8.8193 ± 0.0007 Å
• b: 14.8781 ± 0.001 Å
• c: 12.257 ± 0.0008 Å
• α: 90°
• β: 108.396 ± 0.002°
• γ: 90°
• Cell volume: 1526.11 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No