Information card for entry 4089275

Structure parameters

• Formula: C21 H32 Cl2 F3 Ir N6 O3 S
• Calculated formula: C21 H32 Cl2 F3 Ir N6 O3 S
• SMILES: c1(c(c2cn(CC)n[n+]2C)[n+](C)nn1CC)[Ir]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 12.6608 ± 0.0002 Å
• b: 8.6357 ± 0.0001 Å
• c: 13.6532 ± 0.0001 Å
• α: 90°
• β: 106.37 ± 0.001°
• γ: 90°
• Cell volume: 1432.26 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0385
• 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