Information card for entry 4089272

Structure parameters

• Formula: C36 H54 Cl16 Ir2 N6
• Calculated formula: C36 H54 Cl16 Ir2 N6
• SMILES: c1(c(CCc2c(n(CC)n[n+]2C)[Ir]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(Cl)Cl)[n+](C)nn1CC)[Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.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: 10.4681 ± 0.0002 Å
• b: 24.8842 ± 0.0004 Å
• c: 11.5964 ± 0.0002 Å
• α: 90°
• β: 117.508 ± 0.002°
• γ: 90°
• Cell volume: 2679.24 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No