Information card for entry 4085861

Structure parameters

• Formula: C24 H18 F3 N3 O3 S
• Calculated formula: C24 H18 F3 N3 O3 S
• SMILES: c12c(c(c3c(ccnc3)[n+]2ccn1C)c1ccccc1)c1ccccc1.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: 8.171 ± 0.004 Å
• b: 8.51 ± 0.004 Å
• c: 17.361 ± 0.009 Å
• α: 84.908 ± 0.014°
• β: 78.493 ± 0.014°
• γ: 71.147 ± 0.013°
• Cell volume: 1119.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2239
• Residual factor for significantly intense reflections: 0.1538
• Weighted residual factors for significantly intense reflections: 0.402
• Weighted residual factors for all reflections included in the refinement: 0.4496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.584
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No