Information card for entry 4107676

Structure parameters

• Formula: C8 H6 Cl F5 N2
• Calculated formula: C8 H6 Cl F5 N2
• SMILES: [Cl-].Fc1c(NC(=[NH2+])C)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: 9.3108 ± 0.0002 Å
• b: 10.8341 ± 0.0002 Å
• c: 10.3856 ± 0.0002 Å
• α: 90°
• β: 95.51 ± 0.001°
• γ: 90°
• Cell volume: 1042.8 ± 0.04 ų
• Cell temperature: 153 ± 0.1 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No