Information card for entry 4117859

Structure parameters

• Formula: C30 H38 F3 Ir N O3 P S
• Calculated formula: C30 H38 F3 Ir N O3 P S
• SMILES: [Ir]12345([P](c6c(cccc6C)C1)(c1c(cccc1C)C)C)([N]#CC)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])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: 32.5889 ± 0.0019 Å
• b: 8.4679 ± 0.0005 Å
• c: 22.0407 ± 0.0014 Å
• α: 90°
• β: 96.924 ± 0.001°
• γ: 90°
• Cell volume: 6038 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No