Information card for entry 2023176

Structure parameters

• Common name: 2-(Allylthio)pyridine 1,2,4,5-tetrafluoro-3,6-diiodobenzene
• Chemical name: Bis[2-(prop-2-en-1-ylsulfanyl)pyridine] 1,2,4,5-tetrafluoro-3,6-diiodobenzene
• Formula: C11 H9 F2 I N S
• Calculated formula: C22 H18 F4 I2 N2 S2
• Title of publication: Crystal structure and Hirshfeld surface analysis of a halogen bond between 2-(allylthio)pyridine and 1,2,4,5-tetrafluoro-3,6-diiodobenzene
• Authors of publication: Risken, Robin; Schrimpf, Tobias; Klotz, Franziska Dorothea; Strohmann, Carsten
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 7
• a: 11.184 ± 0.002 Å
• b: 5.2951 ± 0.0006 Å
• c: 20.544 ± 0.003 Å
• α: 90°
• β: 96.137 ± 0.006°
• γ: 90°
• Cell volume: 1209.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0218
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No