Information card for entry 4089276

Structure parameters

• Formula: C23 H36 Cl2 F3 Ir N6 O3 S
• Calculated formula: C23 H36 Cl2 F3 Ir N6 O3 S
• SMILES: c1(c(CCc2cn(CC)n[n+]2C)[n+](C)nn1CC)[Ir]1234([c]5([c]1([c]2([c]3([c]45C)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: 10.2485 ± 0.0004 Å
• b: 11.6566 ± 0.0003 Å
• c: 12.6087 ± 0.0003 Å
• α: 102.903 ± 0.002°
• β: 90.227 ± 0.003°
• γ: 94.368 ± 0.003°
• Cell volume: 1463.63 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No