Information card for entry 4317077

Structure parameters

• Formula: C34 H41 F3 Ir N O4 P2 S Si
• Calculated formula: C34 H41 F3 Ir N O4 P2 S Si
• SMILES: [IrH2]12([P](CCC[Si]([OH]2)(C)CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Addition of Water Across Si-Ir Bonds in Iridium Complexes with κ-P,P,Si(biPSi) Pincer Ligands
• Authors of publication: Alba García-Camprubí; Marta Martín; Eduardo Sola
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10649 - 10657
• a: 10.8199 ± 0.0005 Å
• b: 10.1125 ± 0.0005 Å
• c: 32.947 ± 0.0016 Å
• α: 90°
• β: 90.842 ± 0.001°
• γ: 90°
• Cell volume: 3604.5 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No