Information card for entry 7116037

Structure parameters

• Formula: C29 H21 F3 N2 O3 S
• Calculated formula: C29 H21 F3 N2 O3 S
• SMILES: c12c(c(c3c(cccc3)[n+]2c2c(cccc2)n1C)c1ccccc1)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: 8.7315 ± 0.0004 Å
• b: 9.0652 ± 0.0005 Å
• c: 16.3291 ± 0.0008 Å
• α: 83.644 ± 0.004°
• β: 88.973 ± 0.003°
• γ: 71.5 ± 0.004°
• Cell volume: 1217.97 ± 0.11 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: 0.0473
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No