Information card for entry 4512773

Structure parameters

• Chemical name: Cocrystal between 4H,4'H-octafluorobiphenyl and trans-1,2-bis(4-pyridyl)ethene
• Formula: C24 H12 F8 N2
• Calculated formula: C24 H12 F8 N2
• SMILES: Fc1cc(F)c(F)c(c1F)c1c(F)c(F)cc(F)c1F.n1ccc(cc1)/C=C/c1ccncc1
• 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: 13.59 ± 0.0006 Å
• b: 23.0149 ± 0.001 Å
• c: 7.498 ± 0.0003 Å
• α: 90°
• β: 122.641 ± 0.001°
• γ: 90°
• Cell volume: 1974.79 ± 0.15 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No