Information card for entry 4034899

Structure parameters

• Formula: C30 H45 Cl3 Ir N3 O P
• Calculated formula: C30 H45 Cl3 Ir N3 O P
• SMILES: [IrH]12(Cl)([P@@](N[C@H](C3=[N]1[C@H](CO3)C(C)C)C(C)C)(C(C)(C)C)C)[N](=C(c1c2cccc1)C)c1ccccc1.C(Cl)Cl
• 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: 10.079 ± 0.0004 Å
• b: 17.3965 ± 0.0007 Å
• c: 19.094 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3347.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No