Information card for entry 4089274

Structure parameters

• Formula: C21 H31 Cl F3 Ir N6 O3 S
• Calculated formula: C21 H31 Cl F3 Ir N6 O3 S
• 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: 9.6399 ± 0.0001 Å
• b: 12.2126 ± 0.0002 Å
• c: 12.6176 ± 0.0002 Å
• α: 104.382 ± 0.001°
• β: 96.287 ± 0.001°
• γ: 110.28 ± 0.001°
• Cell volume: 1318.05 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No