Information card for entry 4117861

Structure parameters

• Formula: C62 H56 B F24 Ir P2
• Calculated formula: C62 H56 B F24 Ir P2
• SMILES: [Ir]12345([P@@](c6c(cccc6C)C5)(c5c(cccc5C)C)C)([P](C)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[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
• Title of publication: Cationic Ir(III) Alkylidenes Are Key Intermediates in C-H Bond Activation and C-C Bond-Forming Reactions
• Authors of publication: Jesús Campos; Joaquín López-Serrano; Eleuterio Álvarez; Ernesto Carmona
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7165 - 7175
• a: 12.5935 ± 0.0004 Å
• b: 13.3827 ± 0.0004 Å
• c: 18.9554 ± 0.0006 Å
• α: 90°
• β: 106.628 ± 0.001°
• γ: 90°
• Cell volume: 3061.06 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No