Information card for entry 1549495

Structure parameters

• Formula: C26 H44 Cl Ir N O7 P
• Calculated formula: C26 H44 Cl Ir N O7 P
• SMILES: [IrH]12(Cl)([P](C(C)C)(C(C)C)Oc3c1c(ccc3)C[N]12CCOCCOCCOCCOCCOCC1)C#[O]
• Title of publication: Salt-promoted catalytic methanol carbonylation using iridium pincer-crown ether complexes
• Authors of publication: Gregor, Lauren C.; Grajeda, Javier; White, Peter S.; Vetter, Andrew J.; Miller, Alexander J. M.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 3133
• a: 15.0632 ± 0.0004 Å
• b: 12.3425 ± 0.0003 Å
• c: 16.2371 ± 0.0004 Å
• α: 90°
• β: 107.643 ± 0.0013°
• γ: 90°
• Cell volume: 2876.77 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No