Information card for entry 7154024

Structure parameters

• Formula: C48 H51 F3 Ir N2 O3 P S
• Calculated formula: C48 H51 F3 Ir N2 O3 P S
• SMILES: [Ir]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(=C4N(C=CN4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Anion effects to deliver enhanced iridium catalysts for hydrogen isotope exchange processes.
• Authors of publication: Kennedy, Alan R.; Kerr, William J.; Moir, Rory; Reid, Marc
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 40
• Pages of publication: 7927 - 7931
• a: 17.2768 ± 0.0004 Å
• b: 17.2947 ± 0.0003 Å
• c: 17.8826 ± 0.0004 Å
• α: 109.21 ± 0.002°
• β: 106.118 ± 0.002°
• γ: 109.13 ± 0.002°
• Cell volume: 4299.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No