Information card for entry 2023322

Structure parameters

• Chemical name: 1,2-Bis[2-(2,3,4,5-tetrafluorophenyl)ethynyl]benzene
• Formula: C22 H6 F8
• Calculated formula: C22 H6 F8
• Title of publication: Intra- and intermolecular C—H...F hydrogen bonds in the crystal structure of 1,2-bis[2-(2,3,4,5-tetrafluorophenyl)ethynyl]benzene
• Authors of publication: Bosch, Eric; Bowling, Nathan P.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 21.8447 ± 0.0013 Å
• b: 13.014 ± 0.0008 Å
• c: 12.1123 ± 0.0007 Å
• α: 90°
• β: 92.62 ± 0.001°
• γ: 90°
• Cell volume: 3439.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No