Information card for entry 4503656

Structure parameters

• Formula: C13 H4 Br F4 N
• Calculated formula: C13 H4 Br F4 N
• Title of publication: Halogen-Bonded Supramolecular Assemblies Based on Phenylethynyl Pyridine Derivatives: Driving Crystal Packing through Systematic Chemical Modifications
• Authors of publication: Shirman, Tanya; Lamere, Jean-Francois; Shimon, Linda J. W.; Gupta, Tarkeshwar; Martin, Jan M. L.; van der Boom, Milko E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 3066
• a: 9.9477 ± 0.0002 Å
• b: 5.1827 ± 0.0001 Å
• c: 11.5038 ± 0.0003 Å
• α: 90°
• β: 109.055 ± 0.002°
• γ: 90°
• Cell volume: 560.59 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No