Information card for entry 4512771

Structure parameters

• Chemical name: Cocrystal between 4H,4'H-octafluorobiphenyl and 1,2-bis(4'-pyridyl)ethyne
• Formula: C24 H10 F8 N2
• Calculated formula: C24 H10 F8 N2
• SMILES: c1nccc(c1)C#Cc1ccncc1.Fc1cc(c(c(c1F)c1c(c(cc(c1F)F)F)F)F)F
• 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: 13.527 ± 0.003 Å
• b: 23.296 ± 0.007 Å
• c: 7.5729 ± 0.0018 Å
• α: 90°
• β: 123.553 ± 0.003°
• γ: 90°
• Cell volume: 1988.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No