Information card for entry 7062520

Structure parameters

• Chemical name: (E)-1,2-bis(4-pyridyl)ethene and 1,2,4,5-tetrachloro-3-iodobenzene cocrystal
• Formula: C24 H12 Cl8 I2 N2
• Calculated formula: C24 H12 Cl8 I2 N2
• Title of publication: Preference of halogen bonds over hydrogen bonds within a discrete three-component co-crystal that undergo a [2+2] cycloaddition reaction
• Authors of publication: Powell, Conrad J.; Bosch, Eric; Krueger, Herman R.; Groeneman, Ryan H.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 28
• Pages of publication: 13084 - 13087
• a: 4.065 ± 0.0001 Å
• b: 11.0283 ± 0.0002 Å
• c: 32.1854 ± 0.0006 Å
• α: 90°
• β: 91.484 ± 0.002°
• γ: 90°
• Cell volume: 1442.39 ± 0.05 ų
• Cell temperature: 299.36 ± 0.13 K
• Ambient diffraction temperature: 299.36 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0334
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No