Information card for entry 4086621

Structure parameters

• Formula: C45 H51 Cl4 F3 Ir2 N2 O3 S
• Calculated formula: C45 H51 Cl4 F3 Ir2 N2 O3 S
• SMILES: c12ccccc1c1cccc[n]1[Ir]13452([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)[H][Ir]12345(c6ccccc6c6cccc[n]56)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Evidence of a Donor‒Acceptor (Ir‒H)→SiR3Interaction in a Trapped Ir(III) Silane Catalytic Intermediate
• Authors of publication: Hamdaoui, Mustapha; Ney, Marjolaine; Sarda, Vivien; Karmazin, Lydia; Bailly, Corinne; Sieffert, Nicolas; Dohm, Sebastian; Hansen, Andreas; Grimme, Stefan; Djukic, Jean-Pierre
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 13
• Pages of publication: 2207
• a: 10.9779 ± 0.0009 Å
• b: 23.2754 ± 0.0019 Å
• c: 21.004 ± 0.0013 Å
• α: 90°
• β: 120.899 ± 0.003°
• γ: 90°
• Cell volume: 4605.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No