Information card for entry 4512768

Structure parameters

• Chemical name: 3-[(2,3,4,5-tetrafluorophenyl)ethynyl]pyridine
• Formula: C13 H5 F4 N
• Calculated formula: C13 H5 F4 N
• SMILES: Fc1c(C#Cc2cnccc2)cc(F)c(F)c1F
• 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: 5.9023 ± 0.0011 Å
• b: 9.8718 ± 0.0019 Å
• c: 10.399 ± 0.002 Å
• α: 63.113 ± 0.003°
• β: 74.909 ± 0.003°
• γ: 77.066 ± 0.003°
• Cell volume: 517.8 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No