Information card for entry 4066308

Structure parameters

• Formula: C22 H35 B Cl2 F4 Ir N2 O4 P
• Calculated formula: C22 H35 B Cl2 F4 Ir N2 O4 P
• SMILES: [Ir]123([P](C)(C)C)([N]#CC)([N]#CC)[C@H]4[C@H](CC[CH]1=[CH]2CC4)C(=C3C(=O)OC)C(=O)OC.ClCCl.[B](F)(F)(F)[F-].[Ir]123([P](C)(C)C)([N]#CC)([N]#CC)[C@@H]4[C@@H](CC[CH]1=[CH]2CC4)C(=C3C(=O)OC)C(=O)OC.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Versatile κ2,η2-CLigands Assembled at Iridium via [2+2] Oxidative Cyclization
• Authors of publication: Torres, Olga; Martín, Marta; Sola, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3201
• a: 18.5507 ± 0.0019 Å
• b: 8.8012 ± 0.0009 Å
• c: 17.5506 ± 0.0018 Å
• α: 90°
• β: 97.04 ± 0.002°
• γ: 90°
• Cell volume: 2843.9 ± 0.5 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 9
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No