Information card for entry 7102793

Structure parameters

• Common name: Iridium(1+)((1,2,5,6-eta)(1,5-COD)(5,6,7,8- THQ)(P(Cyclohexyl)3)PF6(1-).
• Chemical name: Iridium(1+)[(1,2,5,6-eta)(1,5-COD](5,6,7,8-THQ)(P(Cyclohexyl)3)PF6(1-).
• Formula: C35 H56 F6 Ir N P2
• Calculated formula: C35 H56 F6 Ir N P2
• SMILES: [Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)([n]1cccc2CCCCc12)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.0545 ± 0.0002 Å
• b: 11.8176 ± 0.0002 Å
• c: 15.5293 ± 0.0003 Å
• α: 97.6584 ± 0.0008°
• β: 103.409 ± 0.0009°
• γ: 99.2889 ± 0.0011°
• Cell volume: 1743.13 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled to 120K at a rate of 120 K hr^-1^ for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No