Information card for entry 4123598

Structure parameters

• Formula: C40 H36 Cl2 F3 Ir N8 O4 S
• Calculated formula: C40 H36 Cl2 F3 Ir N8 O4 S
• SMILES: [Ir]1234([n]5cccc6c5nc(/C=N/Nc5ccccc5)cc6)([CH]5=[CH]1C2CCC3C(=O)C5)[N](Nc1ccccc1)=Cc1[n]4c2c(cc1)cccn2.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• 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: 14.8901 ± 0.0011 Å
• b: 12.4296 ± 0.0009 Å
• c: 21.2779 ± 0.0015 Å
• α: 90°
• β: 90.968 ± 0.001°
• γ: 90°
• Cell volume: 3937.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No