Information card for entry 4029635

Structure parameters

• Formula: C25 H10 Br F4 N
• Calculated formula: C25 H10 Br F4 N
• SMILES: Brc1c(C#Cc2c(C#Cc3nc4ccccc4cc3)cccc2)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: 11.1682 ± 0.0011 Å
• b: 7.7306 ± 0.0008 Å
• c: 21.808 ± 0.002 Å
• α: 90°
• β: 101.726 ± 0.002°
• γ: 90°
• Cell volume: 1843.5 ± 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: 0.0316
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No