Information card for entry 4125414

Structure parameters

• Formula: C23 H33 Cl13 Rh2
• Calculated formula: C23 H33 Cl13 Rh2
• 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: 16.2813 ± 0.0007 Å
• b: 16.6938 ± 0.0007 Å
• c: 13.754 ± 0.0006 Å
• α: 90°
• β: 106.587 ± 0.0017°
• γ: 90°
• Cell volume: 3582.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No