Information card for entry 4107677

Structure parameters

• Formula: C8 H6 Br F5 N2
• Calculated formula: C8 H6 Br F5 N2
• SMILES: [Br-].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: 7.424 ± 0.0003 Å
• b: 7.424 ± 0.0003 Å
• c: 19.255 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1061.25 ± 0.07 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No