Information card for entry 4087085

Structure parameters

• Common name: 2 [Cp(star)IrCl(NHC(Me)-py(OH))]OTf
• Formula: C20 H24 Cl F3 Ir N3 O4 S
• Calculated formula: C20 H24 Cl F3 Ir N3 O4 S
• SMILES: CN1C=CN2C1=[Ir]1345([c]6([c]1([c]3([c]4([c]56C)C)C)C)C)([n]1c2cccc1O)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: 7.1356 ± 0.0002 Å
• b: 15.6052 ± 0.0004 Å
• c: 21.4625 ± 0.0005 Å
• α: 90°
• β: 93.488 ± 0.001°
• γ: 90°
• Cell volume: 2385.48 ± 0.11 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: 0.0368
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No