Information card for entry 4085862

Structure parameters

• Formula: C19 H16 F3 N3 O3 S
• Calculated formula: C19 H16 F3 N3 O3 S
• SMILES: Cn1cc[n+]2c1c(c(c1c2ccnc1)C)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: 6.6823 ± 0.0005 Å
• b: 10.2458 ± 0.0007 Å
• c: 15.2629 ± 0.0012 Å
• α: 101.865 ± 0.003°
• β: 94.756 ± 0.003°
• γ: 102.022 ± 0.003°
• Cell volume: 991.56 ± 0.13 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No