Information card for entry 4123597

Structure parameters

• Formula: C56 H58 Cl4 F6 Ir2 N6 O10 S2
• Calculated formula: C56 H58 Cl4 F6 Ir2 N6 O10 S2
• SMILES: [Ir]12345([O]([Ir]6789([O]2[C@H]2CC[CH]9=[CH]8CC[C@@H]62)[N]2=C(OC[C@@H]2Cc2ccccc2)c2[n]7c7ncccc7cc2)[C@@H]2CC[CH]4=[CH]1CC[C@H]52)[N]1=C(OC[C@@H]1Cc1ccccc1)c1[n]3c2ncccc2cc1.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].ClCCl.C(Cl)Cl
• 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: 11.0717 ± 0.0008 Å
• b: 11.9119 ± 0.0008 Å
• c: 13.5265 ± 0.001 Å
• α: 106.994 ± 0.001°
• β: 111.832 ± 0.001°
• γ: 102.475 ± 0.001°
• Cell volume: 1473.95 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No