Information card for entry 1552254

Structure parameters

• Formula: C67 H65 B F24 Ir N P2
• Calculated formula: C67 H65 B F24 Ir N P2
• SMILES: [IrH]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[n]1ccccc1c1ccccc1.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Electrochemical C‒H Bond Activation via Cationic Iridium Hydride Pincer Complexes
• Authors of publication: Lindley, Brian; Walden, Andrew G.; Brasacchio, Ann Marie; Casuras, Andrea; Lease, Nicholas; Chen, Chun-Hsing; Goldman, Alan S.; Miller, Alexander James Minden
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.3252 ± 0.0003 Å
• b: 13.3891 ± 0.0003 Å
• c: 37.2399 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6644.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9984
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No