Information card for entry 7712055

Structure parameters

• Formula: C47 H31 Cl5 F12 Ir N O2 P2
• Calculated formula: C47 H31 Cl5 F12 Ir N O2 P2
• SMILES: [Ir]123(Cl)([P](Oc4[n]2c(O[P]1(c1c(cccc1)C(F)(F)F)c1ccccc1C(F)(F)F)ccc4)(c1ccccc1C(F)(F)F)c1c(C(F)(F)F)cccc1)c1ccccc1c1c3cccc1.ClCCl.ClCCl
• Title of publication: Iridium complexes of an <i>ortho</i>-trifluoromethylphenyl substituted PONOP pincer ligand.
• Authors of publication: Poole, Ethan W.; Bustos, Itxaso; Hood, Thomas M.; Smart, Jennifer E.; Chaplin, Adrian B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1096 - 1104
• a: 11.7656 ± 0.0003 Å
• b: 12.2782 ± 0.0002 Å
• c: 17.0512 ± 0.0003 Å
• α: 105.46 ± 0.0016°
• β: 96.9097 ± 0.0019°
• γ: 95.2546 ± 0.0018°
• Cell volume: 2337.09 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No