Information card for entry 4518176

Structure parameters

• Formula: C97 H72 B2 F48 Ir Li N O5 P
• Calculated formula: C97 H72 B2 F48 Ir Li N O5 P
• Title of publication: Identifying and Evading Olefin Isomerization Catalyst Deactivation Pathways Resulting from Ion-Tunable Hemilability
• Authors of publication: Dodge, Henry M.; Kita, Matthew R.; Chen, Chun-Hsing; Miller, Alexander J. M.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 13019 - 13030
• a: 12.8158 ± 0.0002 Å
• b: 12.8715 ± 0.0002 Å
• c: 17.2525 ± 0.0003 Å
• α: 80.155 ± 0.001°
• β: 89.504 ± 0.001°
• γ: 66.413 ± 0.001°
• Cell volume: 2564.14 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections: 0.2306
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1545
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No