Information card for entry 4121315

Structure parameters

• Formula: C50 H67 Ir Li O4 P
• Calculated formula: C50 H67 Ir Li O4 P
• SMILES: [IrH2]1234([c]5([c]1([c]2([c]3([c]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)O[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)[P](C)(C(C)(C)C)C(C)(C)C
• Title of publication: Acceptorless Dehydrogenation of C-C Single Bonds Adjacent to Functional Groups by Metal-Ligand Cooperation
• Authors of publication: Shuhei Kusumoto; Midori Akiyama; Kyoko Nozaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18726 - 18729
• a: 12.87 ± 0.03 Å
• b: 18.89 ± 0.04 Å
• c: 19.99 ± 0.03 Å
• α: 90°
• β: 89.94 ± 0.04°
• γ: 90°
• Cell volume: 4860 ± 17 ų
• Cell temperature: 243.15 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 6
• 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: 0.1097
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No