Information card for entry 4121317

Structure parameters

• Formula: C76 H88 Ir2 O2 P2
• Calculated formula: C76 H88 Ir2 O2 P2
• 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: 11.6456 ± 0.0017 Å
• b: 34.888 ± 0.005 Å
• c: 16.163 ± 0.002 Å
• α: 90°
• β: 90.683 ± 0.002°
• γ: 90°
• Cell volume: 6566.4 ± 1.6 ų
• Cell temperature: 243 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No