Information card for entry 4086402

Structure parameters

• Formula: C24 H39 Ir N O6 P
• Calculated formula: C24 H39 Ir N O6 P
• SMILES: [Ir]12([P](C(C)C)(C(C)C)Oc3cccc(c13)C[N]12CCOCCOCCOCCOCC1)C#[O]
• Title of publication: Diverse Cation-Promoted Reactivity of Iridium Carbonyl Pincer-Crown Ether Complexes
• Authors of publication: Grajeda, Javier; Kita, Matthew R.; Gregor, Lauren C.; White, Peter S.; Miller, Alexander J. M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Pages of publication: 306 - 316
• a: 11.8015 ± 0.0003 Å
• b: 13.597 ± 0.0004 Å
• c: 17.1601 ± 0.0005 Å
• α: 96.312 ± 0.002°
• β: 98.081 ± 0.002°
• γ: 101.33 ± 0.002°
• Cell volume: 2646.15 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No