Information card for entry 4518973

Structure parameters

• Formula: C20 H28 Cl Ir N2 O2
• Calculated formula: C20 H28 Cl Ir N2 O2
• SMILES: [Ir]12345(Cl)([n]6c(C(=O)N1CCCC)cccc6)[c]1([c]2([c]4([c]3([c]51C)C)C)C)C.O
• Title of publication: Iridium(III)-Catalyzed Intermolecular Mild N-Arylation of Aliphatic Amides Using Quinoid Carbene: A Migratory Insertion-Based Approach
• Authors of publication: Bera, Satabdi; Roy, Saikat; Pal, Shyam Chand; Anoop, Anakuthil; Samanta, Rajarshi
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 10847 - 10854
• a: 8.3714 ± 0.0005 Å
• b: 8.8366 ± 0.0006 Å
• c: 15.5245 ± 0.0009 Å
• α: 94.989 ± 0.002°
• β: 90.639 ± 0.002°
• γ: 114.72 ± 0.002°
• Cell volume: 1037.8 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No