Information card for entry 4123596

Structure parameters

• Formula: C44 H42 F6 Ir2 N6 O8 S2
• Calculated formula: C44 H42 F6 Ir2 N6 O8 S2
• SMILES: [CH]12[Ir]3456([n]7c(c8[n]3c3ncccc3cc8)cccc7)[CH]=1CC[C@H]([C@@H]4CC2)[O]5[Ir]1234([CH]5=[CH]1CC[C@@H]([C@H]2CC5)[O]64)[n]1c(c2[n]3c3ncccc3cc2)cccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Olefin oxygenation by water on an iridium center.
• Authors of publication: Ghatak, Tapas; Sarkar, Mithun; Dinda, Shrabani; Dutta, Indranil; Rahaman, S. M. Wahidur; Bera, Jitendra K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6168 - 6171
• a: 9.912 ± 0.003 Å
• b: 9.935 ± 0.003 Å
• c: 11.311 ± 0.004 Å
• α: 83.284 ± 0.005°
• β: 76.674 ± 0.005°
• γ: 87.013 ± 0.005°
• Cell volume: 1076.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No