Information card for entry 4117862

Structure parameters

• Formula: C59 H45 B F24 Ir P
• Calculated formula: C59 H45 B F24 Ir P
• SMILES: [IrH]123456([P]7(c8c(cccc8C)[CH]5=[CH]6c5c7c(ccc5)C)C)[c]5([c]1([c]2([c]3([c]45C)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: 17.2137 ± 0.0015 Å
• b: 17.9944 ± 0.0016 Å
• c: 19.2836 ± 0.0018 Å
• α: 87.003 ± 0.004°
• β: 74.514 ± 0.003°
• γ: 88.167 ± 0.003°
• Cell volume: 5747.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No