Information card for entry 4029636

Structure parameters

• Formula: C25 H10 F4 I N
• Calculated formula: C25 H10 F4 I N
• SMILES: Ic1c(C#Cc2c(C#Cc3ccc4c(cccc4)n3)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: 8.1996 ± 0.0003 Å
• b: 11.0966 ± 0.0005 Å
• c: 21.8061 ± 0.0009 Å
• α: 76.617 ± 0.001°
• β: 80.379 ± 0.001°
• γ: 88.778 ± 0.001°
• Cell volume: 1902.75 ± 0.14 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: 0.0217
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No