Information card for entry 4518873

Structure parameters

• Formula: C24 H26 Cl Ir N4 O
• Calculated formula: C24 H26 Cl Ir N4 O
• SMILES: [Ir]12345(c6nnn(c7ccc(OC)cc7)c6c6[n]1cccc6)(Cl)[c]1([c]4([c]5([c]2([c]31C)C)C)C)C
• Title of publication: Cascade Reductive Friedel‒Crafts Alkylation Catalyzed by Robust Iridium(III) Hydride Complexes Containing a Protic Triazolylidene Ligand
• Authors of publication: Alshakova, Iryna D.; Albrecht, Martin
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 8999 - 9007
• a: 10.5762 ± 0.0002 Å
• b: 12.2061 ± 0.0002 Å
• c: 34.8949 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4504.73 ± 0.14 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No