Information card for entry 7116039

Structure parameters

• Formula: C27 H19 F3 N2 O3 S
• Calculated formula: C27 H19 F3 N2 O3 S
• SMILES: c12c(c(c3c(cccc3)[n+]2ccn1C)c1ccccc1)C#Cc1ccccc1.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: 14.0991 ± 0.0012 Å
• b: 7.9225 ± 0.0007 Å
• c: 21.8819 ± 0.0017 Å
• α: 90°
• β: 100.609 ± 0.002°
• γ: 90°
• Cell volume: 2402.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1404
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No