Information card for entry 1560086

Structure parameters

• Formula: C20 H23 Ir
• Calculated formula: C20 H23 Ir
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]1672345[CH]2=[CH]1c1ccccc1[CH]6=[CH]72)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: 22.2884 ± 0.0004 Å
• b: 22.2818 ± 0.0004 Å
• c: 26.1267 ± 0.0005 Å
• α: 90°
• β: 97.5244 ± 0.0017°
• γ: 90°
• Cell volume: 12863.5 ± 0.4 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No