Information card for entry 7155760

Structure parameters

• Formula: C17 H39 F6 Ir O9 P4
• Calculated formula: C17 H39 F6 Ir O9 P4
• SMILES: [Ir]123([P](OC)(OC)OC)([P](OC)(OC)OC)([P](OC)(OC)OC)[CH]4CC[CH]3=[CH]2CC[CH]1=4.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Reductive Amination Catalyzed by Iridium Complexes Using Carbon Monoxide as a Reducing Agent
• Authors of publication: Moskovets, Alexey P.; Usanov, Dmitry; Afanasyev, Oleg I.; Fastovskiy, Vasilii A.; Molotkov, Alexander P.; Muratov, Karim M.; Denisov, Gleb L.; Zlotskii , Semen S.; Smol’yakov, Alexander F.; Loginov, Dmitry A.; Chusov, Denis
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 17.6741 ± 0.0018 Å
• b: 16.8387 ± 0.0017 Å
• c: 18.4813 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5500.2 ± 1 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: 0.0274
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No