Information card for entry 4086328

Structure parameters

• Formula: C35 H47 Ir O2 P2
• Calculated formula: C35 H47 Ir O2 P2
• SMILES: c13c4cc(cc1c1c(cccc1)[P](C(C)C)(C(C)C)[Ir](C#[O])(O3)[P](c1c4cccc1)(C(C)C)C(C)C)C(C)(C)C
• Title of publication: Aryl Ether Cleavage by Group 9 and 10 Transition Metals: Stoichiometric Studies of Selectivity and Mechanism
• Authors of publication: Edouard, Guy A.; Kelley, Paul; Herbert, David E.; Agapie, Theodor
• Journal of publication: Organometallics
• Year of publication: 2015
• a: 15.4739 ± 0.0005 Å
• b: 15.4739 ± 0.0005 Å
• c: 11.8879 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2465.1 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No