Information card for entry 4107673

Structure parameters

• Formula: C6 H3 Cl F5 N
• Calculated formula: C6 H3 Cl F5 N
• SMILES: [Cl-].Fc1c([NH3+])c(F)c(F)c(F)c1F
• Title of publication: Structural Versatility of Anion-π Interactions in Halide Salts with Pentafluorophenyl Substituted Cations
• Authors of publication: Markus Albrecht; Claudia Wessel; Marita de Groot; Kari Rissanen; Arne Lüchow
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4600 - 4601
• a: 5.1416 ± 0.0005 Å
• b: 6.2569 ± 0.0006 Å
• c: 13.042 ± 0.001 Å
• α: 95.776 ± 0.006°
• β: 96.975 ± 0.006°
• γ: 98.148 ± 0.006°
• Cell volume: 409.28 ± 0.06 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No