Information card for entry 4125429

Structure parameters

• Formula: C28 H42 Cl4 Rh2
• Calculated formula: C28 H42 Cl4 Rh2
• SMILES: C1CCC[c]23[Rh]4567(Cl)([Cl][Rh]89%10%11([c]%12([c]%138CCCC[c]9%13[c]%10([cH]%11%12)C)C(C)(C)C)(Cl)[Cl]7)[c]([c]124)([cH]6[c]35C)C(C)(C)C
• 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: 27.0507 ± 0.0015 Å
• b: 9.8673 ± 0.0005 Å
• c: 11.7807 ± 0.0006 Å
• α: 90°
• β: 112.954 ± 0.004°
• γ: 90°
• Cell volume: 2895.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No