Information card for entry 4123873

Structure parameters

• Formula: C23 H29 F3 Ir N O3
• Calculated formula: C23 H29 F3 Ir N O3
• SMILES: [Ir]12345(OC(=O)C(F)(F)F)([O]=C(NC(C)(C)C)c6c5cccc6)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: Cp*Ir(III)-Catalyzed Mild and Broad C-H Arylation of Arenes and Alkenes with Aryldiazonium Salts Leading to the External Oxidant-Free Approach.
• Authors of publication: Shin, Kwangmin; Park, Sung-Woo; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8584 - 8592
• a: 11.3407 ± 0.0006 Å
• b: 15.3465 ± 0.0007 Å
• c: 14.0104 ± 0.0007 Å
• α: 90°
• β: 99.774 ± 0.002°
• γ: 90°
• Cell volume: 2403 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No