Information card for entry 4512767

Structure parameters

• Chemical name: 4-[(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine
• Formula: C13 H5 F4 N
• Calculated formula: C13 H5 F4 N
• SMILES: Fc1c(C#Cc2ccncc2)c(F)c(F)cc1F
• Title of publication: The Power of Nonconventional Phenyl C‒H···N Hydrogen Bonds: Supportive Crystal-Packing Force and Dominant Supramolecular Engineering Force
• Authors of publication: Bosch, Eric; Bowling, Nathan P.; Darko, Jeffery
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1634
• a: 5.9634 ± 0.0016 Å
• b: 8.768 ± 0.002 Å
• c: 11.076 ± 0.003 Å
• α: 99.846 ± 0.003°
• β: 105.527 ± 0.003°
• γ: 101.235 ± 0.004°
• Cell volume: 531.8 ± 0.2 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No