Information card for entry 4088983

Structure parameters

• Formula: C25 H42 I Ir N O6 P
• Calculated formula: C25 H42 I Ir N O6 P
• SMILES: [Ir]12(c3c(cccc3C[N]31CCOCCOCCOCCOCC3)O[P]2(C(C)C)C(C)C)(I)(C)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: 9.3658 ± 0.0002 Å
• b: 14.7653 ± 0.0003 Å
• c: 40.8371 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5647.3 ± 0.2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No