Information card for entry 4085863

Structure parameters

• Formula: C18 H22 F3 N3 O3 S
• Calculated formula: C18 H22 F3 N3 O3 S
• SMILES: c12c(c(c3c(ccnc3)[n+]2ccn1C)CCC)CCC.C(F)(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: 14.318 ± 0.002 Å
• b: 8.6503 ± 0.0013 Å
• c: 33.597 ± 0.004 Å
• α: 90°
• β: 91.183 ± 0.004°
• γ: 90°
• Cell volume: 4160.3 ± 1 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 6
• 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: 0.1683
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No