Information card for entry 4089268

Structure parameters

• Formula: C23 H34 Cl4 F3 Ir N6 O3 S
• Calculated formula: C23 H34 Cl4 F3 Ir N6 O3 S
• SMILES: c12c(Cc3c(n(CC)n[n+]3C)[Ir]34562([c]2([c]6([c]5([c]4([c]32C)C)C)C)C)Cl)[n+](C)nn1CC.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)(Cl)Cl
• Title of publication: Influence of the Linker Length and Coordination Mode of (Di)Triazolylidene Ligands on the Structure and Catalytic Transfer Hydrogenation Activity of Iridium(III) Centers
• Authors of publication: Vivancos, Ángela; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1580
• a: 16.879 ± 0.0002 Å
• b: 10.8244 ± 0.0001 Å
• c: 18.1682 ± 0.0002 Å
• α: 90°
• β: 109.557 ± 0.001°
• γ: 90°
• Cell volume: 3127.92 ± 0.06 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: 0.0254
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No