Information card for entry 4085866

Structure parameters

• Formula: C70 H66 Cl2 F12 N6 O12 Rh2 S4
• Calculated formula: C70 H66 Cl2 F12 N6 O12 Rh2 S4
• SMILES: c12n(C)cc[n+]1c1c(c[n](cc1)[Rh]13456([c]7([c]1([c]3([c]4([c]57C)C)C)C)C)[Cl][Rh]1345([n]7ccc8c(c7)c(c(c7n(C)cc[n+]87)c7ccccc7)c7ccccc7)([c]7([c]1([c]3([c]4([c]57C)C)C)C)C)[Cl]6)c(c2c1ccccc1)c1ccccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Rhodium(III)-Catalyzed Activation and Functionalization of Pyridine C‒H Bond by Exploring a Unique Double Role of “N-Heterocyclic Carbene‒Pyridyl” Ligand Platform
• Authors of publication: Thenarukandiyil, Ranjeesh; Choudhury, Joyanta
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1890
• a: 13.6351 ± 0.0009 Å
• b: 13.7598 ± 0.001 Å
• c: 21.4522 ± 0.0015 Å
• α: 90°
• β: 98.599 ± 0.004°
• γ: 90°
• Cell volume: 3979.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.269
• Residual factor for significantly intense reflections: 0.1138
• Weighted residual factors for significantly intense reflections: 0.2608
• Weighted residual factors for all reflections included in the refinement: 0.3422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No