Information card for entry 4123595

Structure parameters

• Formula: C23 H23 Cl2 F3 Ir N3 O5 S
• Calculated formula: C23 H23 Cl2 F3 Ir N3 O5 S
• SMILES: [Ir]1234([n]5c(c6[n]1c1ncccc1cc6)cccc5)([CH]1=[CH]2C3CC(=O)C4CC1)[OH2].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: 36.551 ± 0.005 Å
• b: 8.0489 ± 0.0011 Å
• c: 21.011 ± 0.003 Å
• α: 90°
• β: 121.355 ± 0.002°
• γ: 90°
• Cell volume: 5278.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No