Information card for entry 4124184

Structure parameters

• Formula: C34 H31 Cl4 N2 Rh
• Calculated formula: C34 H31 Cl4 N2 Rh
• SMILES: [Rh]12345(Cl)([n]6n7c(cc6)c(c(c6c7c1ccc6)c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.C(Cl)(Cl)Cl
• Title of publication: Experimental and DFT Studies Explain Solvent Control of C-H Activation and Product Selectivity in the Rh(III)-Catalyzed Formation of Neutral and Cationic Heterocycles.
• Authors of publication: Davies, David L.; Ellul, Charles E.; Macgregor, Stuart A.; McMullin, Claire L.; Singh, Kuldip
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9659 - 9669
• a: 11.467 ± 0.003 Å
• b: 21.625 ± 0.005 Å
• c: 13.371 ± 0.003 Å
• α: 90°
• β: 112.245 ± 0.004°
• γ: 90°
• Cell volume: 3068.9 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No