Information card for entry 1516528

Structure parameters

• Formula: C26 H29 F3 Ir N O4
• Calculated formula: C26 H29 F3 Ir N O4
• SMILES: [Ir]12345([n]6ccccc6c6c5cc(cc6)C(F)(F)F)(OC(=O)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.OC(=O)C
• Title of publication: N-substituted hydroxylamines as synthetically versatile amino sources in the iridium-catalyzed mild C-h amidation reaction.
• Authors of publication: Patel, Pitambar; Chang, Sukbok
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3328 - 3331
• a: 16.479 ± 0.0008 Å
• b: 8.855 ± 0.0004 Å
• c: 17.7803 ± 0.0009 Å
• α: 90°
• β: 103.143 ± 0.002°
• γ: 90°
• Cell volume: 2526.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No