Information card for entry 4515843

Structure parameters

• Formula: C22 H23 F3 Ir N O3
• Calculated formula: C22 H23 F3 Ir N O3
• SMILES: [Ir]12345(c6cc7ccccc7n6C(=[O]1)C)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)OC(=O)C(F)(F)F
• Title of publication: Delineating Physical Organic Parameters in Site-Selective C-H Functionalization of Indoles.
• Authors of publication: Kim, Youyoung; Park, Yoonsu; Chang, Sukbok
• Journal of publication: ACS central science
• Year of publication: 2018
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 768 - 775
• a: 9.277 ± 0.0003 Å
• b: 9.4109 ± 0.0004 Å
• c: 15.355 ± 0.0007 Å
• α: 101.755 ± 0.002°
• β: 103.438 ± 0.002°
• γ: 106.361 ± 0.002°
• Cell volume: 1197.89 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No