Information card for entry 7116038

Structure parameters

• Formula: C25 H21 F3 N2 O3 S
• Calculated formula: C25 H21 F3 N2 O3 S
• SMILES: c12c(c(c3c(cccc3)[n+]2c2c(cccc2)n1C)CC)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Exploring a unique reactivity of N-heterocyclic carbenes (NHC) in rhodium(III)-catalyzed intermolecular C-H activation/annulation
• Authors of publication: Debasish Ghorai; Joyanta Choudhury
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15159
• a: 18.9839 ± 0.0019 Å
• b: 10.2711 ± 0.001 Å
• c: 22.667 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4419.7 ± 0.7 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No