Information card for entry 1560085

Structure parameters

• Formula: C22 H33 Ir
• Calculated formula: C22 H33 Ir
• SMILES: [Ir]1234567([C]8([C]1(=[C]6(C(=C([C]5=8C)C)C)C)C)C)[c]1([c]2([c]7([c]4([c]31C)C)C)C)C
• Title of publication: Selective cleavage of unactivated arene ring C‒C bonds by iridium: key roles of benzylic C‒H activation and metal‒metal cooperativity
• Authors of publication: Tian, Yancong; Jakoobi, Martin; Boulatov, Roman; Sergeev, Alexey G.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3568 - 3579
• a: 8.01647 ± 0.00019 Å
• b: 16.3246 ± 0.0004 Å
• c: 15.049 ± 0.0004 Å
• α: 90°
• β: 92.985 ± 0.002°
• γ: 90°
• Cell volume: 1966.73 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No