Information card for entry 4088984

Structure parameters

• Formula: C25 H41 Ir N O7 P
• Calculated formula: C25 H41 Ir N O7 P
• SMILES: [Ir]12([P](C(C)C)(C(C)C)Oc3c1c(ccc3OC)C[N]12CCOCCOCCOCCOCC1)C#[O]
• Title of publication: Modulating the Elementary Steps of Methanol Carbonylation by Bridging the Primary and Secondary Coordination Spheres
• Authors of publication: Gregor, Lauren C.; Grajeda, Javier; Kita, Matthew R.; White, Peter S.; Vetter, Andrew J.; Miller, Alexander J. M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3074
• a: 18.127 ± 0.002 Å
• b: 7.9807 ± 0.0011 Å
• c: 19.276 ± 0.003 Å
• α: 90°
• β: 102.644 ± 0.007°
• γ: 90°
• Cell volume: 2721 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0284
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No