Information card for entry 7128641

Structure parameters

• Formula: C35 H37 Ir P
• Calculated formula: C35 H37 Ir P
• SMILES: [Ir]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)Cc1ccccc1
• Title of publication: Selective, radical-free activation of benzylic C-H bonds in methylarenes.
• Authors of publication: Chan, Antony P. Y.; Jakoobi, Martin; Wang, Chenxu; Tian, Yancong; Halcovitch, Nathan; Boulatov, Roman; Sergeev, Alexey G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 64
• Pages of publication: 7894 - 7897
• a: 10.965 ± 0.0003 Å
• b: 11.361 ± 0.0003 Å
• c: 14.1758 ± 0.0004 Å
• α: 75.957 ± 0.002°
• β: 68.82 ± 0.003°
• γ: 62.077 ± 0.003°
• Cell volume: 1449.14 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0179
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No