Information card for entry 4029631

Structure parameters

• Formula: C24 H11 Br F4 O2
• Calculated formula: C24 H11 Br F4 O2
• SMILES: Brc1c(C#Cc2ccccc2C#CC(=O)c2ccc(OC)cc2)c(F)c(F)c(F)c1F
• Title of publication: Intramolecular halogen bonding supported by an aryldiyne linker.
• Authors of publication: Widner, Danielle L.; Knauf, Qianwei R.; Merucci, Mark T.; Fritz, Thomas R.; Sauer, Jon S.; Speetzen, Erin D.; Bosch, Eric; Bowling, Nathan P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 6269 - 6278
• a: 5.2823 ± 0.0005 Å
• b: 43.495 ± 0.004 Å
• c: 9.5276 ± 0.0006 Å
• α: 90°
• β: 119.975 ± 0.004°
• γ: 90°
• Cell volume: 1896.2 ± 0.3 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 5
• 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: 0.1088
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No