Information card for entry 4029634

Structure parameters

• Formula: C25 H14 Cl F3 O2
• Calculated formula: C25 H14 Cl F3 O2
• SMILES: Clc1ccc(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: 7.4366 ± 0.0004 Å
• b: 10.2527 ± 0.0005 Å
• c: 13.9827 ± 0.0007 Å
• α: 102.272 ± 0.001°
• β: 101.077 ± 0.001°
• γ: 102.529 ± 0.001°
• Cell volume: 984.72 ± 0.09 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No