Information card for entry 4107675

Structure parameters

• Formula: C9 H7 F5 I N
• Calculated formula: C9 H7 F5 I N
• SMILES: [I-].Fc1c([NH+]=C(C)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: 9.9783 ± 0.0006 Å
• b: 8.5453 ± 0.0005 Å
• c: 14.147 ± 0.0008 Å
• α: 90°
• β: 106.66 ± 0.006°
• γ: 90°
• Cell volume: 1155.64 ± 0.12 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0446
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No