Information card for entry 1520067

Structure parameters

• Formula: C22 H25 F6 Ir N2 O7
• Calculated formula: C22 H25 F6 Ir N2 O7
• SMILES: [Ir]12(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)([OH2])[N]3=C(OCC3(C)C)c3c2c(c(C)cc3C)C2OCC([N]1=2)(C)C
• Title of publication: Activation and Oxidation of Mesitylene C‒H Bonds by (Phebox)Iridium(III) Complexes
• Authors of publication: Zhou, Meng; Johnson, Samantha I.; Gao, Yang; Emge, Thomas J.; Nielsen, Robert J.; Goddard, William A.; Goldman, Alan S.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2879
• a: 9.1482 ± 0.0013 Å
• b: 10.3381 ± 0.0015 Å
• c: 14.352 ± 0.002 Å
• α: 97.296 ± 0.003°
• β: 107.21 ± 0.003°
• γ: 99.526 ± 0.003°
• Cell volume: 1256.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No