Information card for entry 4125420

Structure parameters

• Formula: C32 H26 Cl10 F10 Rh2
• Calculated formula: C32 H26 Cl10 F10 Rh2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Rh]12345(Cl)[Cl][Rh]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)c2c(c(c(F)c(F)c2F)F)F)(Cl)[Cl]1)C)C)C)c1c(c(c(F)c(c1F)F)F)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C-H Activation Reactions: An Experimental and Computational Study.
• Authors of publication: Piou, Tiffany; Romanov-Michailidis, Fedor; Romanova-Michaelides, Maria; Jackson, Kelvin E.; Semakul, Natthawat; Taggart, Trevor D.; Newell, Brian S.; Rithner, Christopher D.; Paton, Robert S.; Rovis, Tomislav
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1296 - 1310
• a: 14.185 ± 0.0005 Å
• b: 7.9695 ± 0.0003 Å
• c: 20.6751 ± 0.0007 Å
• α: 90°
• β: 102.411 ± 0.0013°
• γ: 90°
• Cell volume: 2282.64 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No