Information card for entry 4088985

Structure parameters

• Formula: C58 H54 B F24 Ir N O7 P
• Calculated formula: C58 H54 B F24 Ir N O7 P
• 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: 18.2346 ± 0.0007 Å
• b: 17.6765 ± 0.0006 Å
• c: 37.7548 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12169.3 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No