Information card for entry 4518874

Structure parameters

• Formula: C23 H23 Br Cl Ir N4
• Calculated formula: C23 H23 Br Cl Ir N4
• SMILES: [Ir]12345(c6nnn(c6c6[n]1cccc6)c1ccc(Br)cc1)(Cl)[c]1([c]5([c]3(C)[c]4([c]21C)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: 18.708 ± 0.0003 Å
• b: 9.78149 ± 0.00014 Å
• c: 24.7192 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4523.42 ± 0.12 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: 0.0627
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No