Information card for entry 4087088

Structure parameters

• Common name: 5Ir [Cp(star)IrCl(66dmbp)]OTf
• Formula: C23 H27 Cl F3 Ir N2 O5 S
• Calculated formula: C23 H27 Cl F3 Ir N2 O5 S
• SMILES: COc1cccc2c3cccc(OC)[n]3[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([n]12)Cl.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Iridium and Ruthenium Complexes of N-Heterocyclic Carbene- and Pyridinol-Derived Chelates as Catalysts for Aqueous Carbon Dioxide Hydrogenation and Formic Acid Dehydrogenation: The Role of the Alkali Metal
• Authors of publication: Siek, Sopheavy; Burks, Dalton B.; Gerlach, Deidra L.; Liang, Guangchao; Tesh, Jamie M.; Thompson, Courtney R.; Qu, Fengrui; Shankwitz, Jennifer E.; Vasquez, Robert M.; Chambers, Nicole; Szulczewski, Gregory J.; Grotjahn, Douglas B.; Webster, Charles Edwin; Papish, Elizabeth T.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1091
• a: 7.3686 ± 0.0003 Å
• b: 15.6037 ± 0.0006 Å
• c: 23.0349 ± 0.0008 Å
• α: 90°
• β: 98.661 ± 0.002°
• γ: 90°
• Cell volume: 2618.29 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No