Information card for entry 1551911

Structure parameters

• Formula: C28 H33 F3 Ir N O
• Calculated formula: C28 H33 F3 Ir N O
• SMILES: [Ir]12345(c6ccccc6C(=[O]1)NC(C)(C)C)(c1ccc(cc1)C(F)(F)F)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Iridium-catalysed arylation of C-H bonds enabled by oxidatively induced reductive elimination
• Authors of publication: Kwangmin Shin; Yoonsu Park; Mu-Hyun Baik; Sukbok Chang
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 218 - 224
• a: 15.215 ± 0.002 Å
• b: 11.5219 ± 0.0018 Å
• c: 29.439 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5160.8 ± 1.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No