Information card for entry 1566179

Structure parameters

• Formula: C14 H17 Br F3 N2 O0.5
• Calculated formula: C14 H17 Br F3 N2 O0.5
• SMILES: [Br-].FC(F)(F)c1c(cccc1)C[n+]1c(c(n(c1)C)C)C.O
• Title of publication: Antibacterial thiamine inspired silver (I) and gold (I) N-heterocyclic carbene compounds
• Authors of publication: Esarte Palomero, Orhi; Cunningham, Ashley L.; Davies, Bryan W.; Jones, Richard A.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2021
• Journal volume: 517
• Pages of publication: 120152
• a: 20.7188 ± 0.0003 Å
• b: 7.8619 ± 0.0001 Å
• c: 19.965 ± 0.0003 Å
• α: 90°
• β: 105.365 ± 0.001°
• γ: 90°
• Cell volume: 3135.84 ± 0.08 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0277
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No