Information card for entry 1520065

Structure parameters

• Formula: C29 H34 F3 Ir N2 O4
• Calculated formula: C29 H34 F3 Ir N2 O4
• SMILES: [Ir]123([N]4=C(OCC4(C)C)c4c3c(c(cc4C)C)C3=[N]1C(CO3)(C)C)([O]=C(O2)C(F)(F)F)Cc1cc(cc(c1)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: 20.8528 ± 0.0008 Å
• b: 11.8997 ± 0.0005 Å
• c: 22.661 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5623.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No