Information card for entry 2242508

Structure parameters

• Chemical name: (Cycloocta-1,5-diene)(1,1,3,3,5,5,7,7-octaphenyl-1,7-diphospha-3,5-diphosphoniaheptan-4-yl)iridium(I) bis(trifluoromethanesulfonate)‒ethyl acetate‒dichloromethane (1/1/1)
• Formula: C66 H67 Cl2 F6 Ir O8 P4 S2
• Calculated formula: C66 H65 Cl2 F6 Ir O8 P4 S2
• Title of publication: Crystal structures of four new iridium complexes, each containing a highly flexible carbodiphosphorane PCP pincer ligand
• Authors of publication: Partl, Gabriel Julian; Nussbaumer, Felix; Schlapp-Hackl, Inge; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 846 - 852
• a: 13.3105 ± 0.0002 Å
• b: 14.3109 ± 0.0003 Å
• c: 19.8482 ± 0.0003 Å
• α: 68.949 ± 0.001°
• β: 74.426 ± 0.001°
• γ: 70.256 ± 0.001°
• Cell volume: 3274.11 ± 0.1 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0307
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes