Information card for entry 4125417

Structure parameters

• Formula: C32 H38 Cl4 O2 Rh2
• Calculated formula: C32 H38 Cl4 O2 Rh2
• SMILES: [Rh]12345(Cl)([Cl][Rh]6789([Cl]5)(Cl)[c]5([c]6([c]7([c]8([c]95C)C)C)C)c5ccc(OC)cc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)c1ccc(cc1)OC
• 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: 37.104 ± 0.003 Å
• b: 8.7364 ± 0.0007 Å
• c: 20.2317 ± 0.0017 Å
• α: 90°
• β: 107.84 ± 0.004°
• γ: 90°
• Cell volume: 6242.9 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No