Information card for entry 4128213

Structure parameters

• Formula: C74 H69 B F24 Ir P
• Calculated formula: C74 H69 B F24 Ir P
• SMILES: [Ir]1234567(C([c]81[c]7(c(ccc8)C(C)C)c1c([P]2(C)C)c(ccc1)c1c(cccc1C(C)C)C(C)C)(C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Title of publication: Base-Promoted, Remote C-H Activation at a Cationic (η⁵-C₅Me₅)Ir(III) Center Involving Reversible C-C Bond Formation of Bound C₅Me₅.
• Authors of publication: Moreno, Juan J.; Espada, María F; Campos, Jesús; López-Serrano, Joaquín; Macgregor, Stuart A.; Carmona, Ernesto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2205 - 2210
• a: 17.5592 ± 0.001 Å
• b: 20.0983 ± 0.0012 Å
• c: 20.2944 ± 0.0011 Å
• α: 90°
• β: 99.695 ± 0.001°
• γ: 90°
• Cell volume: 7059.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0288
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No