Information card for entry 4087087

Structure parameters

• Common name: 3sp [Cp(star)IrCl(C11H11N3O)]Cl
• Formula: C21 H30 Cl2 Ir N3 O3
• Calculated formula: C21 H26 Cl2 Ir N3 O3
• SMILES: [Ir]12345(Cl)(=C6N(C)C=CN6c6[n+]7c(OCC7)ccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-].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: 7.9111 ± 0.0005 Å
• b: 8.4077 ± 0.0004 Å
• c: 17.5316 ± 0.001 Å
• α: 94.062 ± 0.003°
• β: 93.152 ± 0.003°
• γ: 95.603 ± 0.003°
• Cell volume: 1155.36 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No