Information card for entry 4029632

Structure parameters

• Formula: C25 H14 Br F3 O2
• Calculated formula: C25 H14 Br F3 O2
• SMILES: Brc1ccc(cc1C#Cc1ccccc1C#CC(=O)c1ccc(OC)cc1)C(F)(F)F
• 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: 9.8898 ± 0.0007 Å
• b: 26.9161 ± 0.0019 Å
• c: 7.5176 ± 0.0005 Å
• α: 90°
• β: 97.266 ± 0.001°
• γ: 90°
• Cell volume: 1985.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No