Information card for entry 4121675

Structure parameters

• Formula: C31 H36 F9 Ir N3 O6 S2
• Calculated formula: C31 H36 F9 Ir N3 O6 S2
• SMILES: [Ir]12345(OC(=N\C(C)(C)C)/c6c1cc(OC)cc6)([NH2]c1ccc(C(F)(F)F)cc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Iridium-catalyzed C-h amination with anilines at room temperature: compatibility of iridacycles with external oxidants.
• Authors of publication: Kim, Hyunwoo; Shin, Kwangmin; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 16
• Pages of publication: 5904 - 5907
• a: 24.2555 ± 0.0018 Å
• b: 12.5562 ± 0.0009 Å
• c: 24.1978 ± 0.0018 Å
• α: 90°
• β: 95.026 ± 0.002°
• γ: 90°
• Cell volume: 7341.3 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0586
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No