Information card for entry 4086618

Structure parameters

• Formula: C24 H28 B Cl2 F4 Ir N2
• Calculated formula: C24 H28 B Cl2 F4 Ir N2
• SMILES: c12ccccc1c1cccc[n]1[Ir]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[N]#CC.C(Cl)Cl.[B](F)(F)(F)[F-]
• 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: 14.6676 ± 0.0005 Å
• b: 12.8597 ± 0.0004 Å
• c: 15.8707 ± 0.0004 Å
• α: 90°
• β: 119.4 ± 0.002°
• γ: 90°
• Cell volume: 2608.02 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No