Information card for entry 1559193

Structure parameters

• Formula: C25 H41 Ir N O2 P
• Calculated formula: C25 H41 Ir N O2 P
• SMILES: c12c(ccc3c1[Ir]1([CH]4=[CH]1[C@@H]1CC[C@H]4C1)([N](C3)(CC)CC)[P](C(C)C)(C(C)C)O2)OC
• Title of publication: Decarbonylative Ether Dissection by Iridium Pincer Complexes
• Authors of publication: Yoo, Changho; Dodge, Henry M.; Farquhar, Alexandra; Gardner, Kristen E.; Miller, Alexander James Minden
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 9.6922 ± 0.0009 Å
• b: 38.687 ± 0.004 Å
• c: 13.5664 ± 0.0017 Å
• α: 90°
• β: 104.749 ± 0.009°
• γ: 90°
• Cell volume: 4919.3 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No