Information card for entry 4125427

Structure parameters

• Formula: C40 H38 Cl4 Rh2
• Calculated formula: C40 H38 Cl4 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)c2ccccc2)c2ccccc2)([Cl]1)Cl)C)C)c1ccccc1)c1ccccc1
• 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: 8.6286 ± 0.0003 Å
• b: 11.6386 ± 0.0004 Å
• c: 17.4135 ± 0.0006 Å
• α: 90°
• β: 100.959 ± 0.002°
• γ: 90°
• Cell volume: 1716.86 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No