Information card for entry 1553202

Structure parameters

• Common name: IrNC
• Chemical name: IrNC
• Formula: C25 H32 Cl Ir N2
• Calculated formula: C25 H32 Cl Ir N2
• SMILES: [Ir]12345(Cl)([n]6c(Nc7c1cc(cc7)C(C)(C)C)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Iridium(iii)- and rhodium(iii)-catalyzed coupling of anilines with α-diazoesters via chelation-assisted C‒H activation
• Authors of publication: Tang, Guo-Dong; Pan, Cheng-Ling; Li, Xingwei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 87
• a: 13.083 ± 0.003 Å
• b: 9.848 ± 0.002 Å
• c: 18.876 ± 0.004 Å
• α: 90°
• β: 93.26 ± 0.03°
• γ: 90°
• Cell volume: 2428.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No