Information card for entry 7102794

Structure parameters

• Common name: Iridium(1+),((1,2,5,6-?)-1,5-cyclooctadiene)(5,6,7,8- tetrahydroquinoline) (tris(4-fluorophenyl)phosphine) (hexafluorophosphate)(1-)
• Chemical name: Iridium(1+),[(1,2,5,6-?)-1,5-cyclooctadiene](5,6,7,8-tetrahydroquinoline) (tris(4-fluorophenyl)phosphine) (hexafluorophosphate)(1-)
• Formula: C35 H35 F9 Ir N P2
• Calculated formula: C35 H35 F9 Ir N P2
• Title of publication: Crabtree's catalyst revisited; ligand effects on stability and durability
• Authors of publication: Xu, Yingjian; Mingos, D. Michael P.; Brown, John M.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 2
• Pages of publication: 199 - 201
• a: 15.2914 ± 0.0002 Å
• b: 12.271 ± 0.0002 Å
• c: 17.637 ± 0.0003 Å
• α: 90°
• β: 91.7169 ± 0.0006°
• γ: 90°
• Cell volume: 3307.93 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No