Information card for entry 4317076

Structure parameters

• Formula: C35 H41 B F5 Ir N2 P2 Si
• Calculated formula: C35 H41 B F5 Ir N2 P2 Si
• SMILES: [Ir]12([P](CCC2)(c2ccccc2)c2ccccc2)([P](CCC[Si]1(F)C)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[B](F)(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: 11.1805 ± 0.0008 Å
• b: 9.5246 ± 0.0007 Å
• c: 33.037 ± 0.002 Å
• α: 90°
• β: 95.948 ± 0.001°
• γ: 90°
• Cell volume: 3499.2 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 8
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No