Information card for entry 4503654

Structure parameters

• Formula: C17 H13 Br F3 N O
• Calculated formula: C17 H13 Br F3 N O
• SMILES: Brc1c(F)c(F)c(c(c1F)OC(C)(C)C)C#Cc1ccncc1
• 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: 24.111 ± 0.005 Å
• b: 12.836 ± 0.003 Å
• c: 10.303 ± 0.002 Å
• α: 90°
• β: 100.87 ± 0.03°
• γ: 90°
• Cell volume: 3131.5 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No