Information card for entry 4125418

Structure parameters

• Formula: C20 H24 Cl10 Rh2
• Calculated formula: C20 H24 Cl10 Rh2
• SMILES: [Rh]12345(Cl)([Cl][Rh]6789([Cl]5)(Cl)[c]5%10[c]9([cH]8[cH]7[cH]65)CCCC%10)[c]56[cH]1[cH]2[cH]3[c]45CCCC6.C(Cl)(Cl)Cl.ClC(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: 9.6416 ± 0.0007 Å
• b: 12.1709 ± 0.0008 Å
• c: 12.2625 ± 0.0008 Å
• α: 98.803 ± 0.003°
• β: 101.711 ± 0.003°
• γ: 91.939 ± 0.003°
• Cell volume: 1389.28 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No