Information card for entry 4518501

Structure parameters

• Formula: C24 H46 B F4 Ir O P2
• Calculated formula: C24 H46 B F4 Ir O P2
• Title of publication: Catalytic Dehydrogenation of Alkanes by PCP‒Pincer Iridium Complexes Using Proton and Electron Acceptors
• Authors of publication: Shada, Arun Dixith Reddy; Miller, Alexander J. M.; Emge, Thomas J.; Goldman, Alan S.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 3009 - 3016
• a: 17.1482 ± 0.0014 Å
• b: 16.0706 ± 0.0013 Å
• c: 21.2524 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5856.8 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0456
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No