Information card for entry 4080556

Structure parameters

• Formula: C9 H11 F3 I N3 O
• Calculated formula: C9 H11 F3 I N3 O
• SMILES: Ic1n(=NC(=O)C(F)(F)F)ccn1C(C)(C)C
• Title of publication: N-Acyliminoimidazolium Ylides as Precursors to AnionicN-Heterocyclic Carbene Ligands: Control of Topology and Reactivity
• Authors of publication: Guernon, Hannah; Legault, Claude Y.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1988
• a: 25.876 ± 0.002 Å
• b: 5.8528 ± 0.0004 Å
• c: 19.8475 ± 0.0016 Å
• α: 90°
• β: 124.934 ± 0.009°
• γ: 90°
• Cell volume: 2464.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No