Information card for entry 7158787

Structure parameters

• Formula: C18 H23 Cl2 F Ir N3
• Calculated formula: C18 H23 Cl2 F Ir N3
• SMILES: [Ir]12345(Cl)([n]6c(cccc6F)C6=[N]1CCN6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-]
• Title of publication: Synthesis of N-alkoxy amines and hydroxylamines via the iridium-catalyzed transfer hydrogenation of oximes
• Authors of publication: Xia, Yanping; Wang, Sen; Miao, Rui; Liao, Jianhua; Ouyang, Lu; Luo, Renshi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 14.8663 ± 0.0005 Å
• b: 8.1427 ± 0.0003 Å
• c: 16.8048 ± 0.0006 Å
• α: 90°
• β: 93.871 ± 0.004°
• γ: 90°
• Cell volume: 2029.61 ± 0.12 ų
• Cell temperature: 292.98 ± 0.1 K
• Ambient diffraction temperature: 292.98 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No