Information card for entry 4085864

Structure parameters

• Formula: C27 H24 F3 N3 O3 S
• Calculated formula: C27 H24 F3 N3 O3 S
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].n1(CCCC)cc[n+]2c3c(c(c4ccccc4)c(c4ccccc4)c12)cncc3
• 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: 10.312 ± 0.0014 Å
• b: 14.69 ± 0.002 Å
• c: 18.316 ± 0.002 Å
• α: 92.961 ± 0.009°
• β: 101.713 ± 0.009°
• γ: 106.106 ± 0.009°
• Cell volume: 2592.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1484
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2474
• Weighted residual factors for all reflections included in the refinement: 0.2842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No