Information card for entry 2022112

Structure parameters

• Common name: (<i>E</i>)-1,2-Bis(pyridin-4-yl)ethene‒1,2-diiodoperchlorobenzene
• Chemical name: 1,2-Diiodo-3,4,5,6-chlorobenzene‒<i>trans</i>-1,2-bis(pyridin-4-yl)thylene (2/1)
• Formula: C12 H5 Cl4 I2 N
• Calculated formula: C12 H5 Cl4 I2 N
• Title of publication: Crystal structure and photoreactivity of a halogen-bonded cocrystal based upon 1,2-diiodoperchlorobenzene and 1,2-bis(pyridin-4-yl)ethylene
• Authors of publication: Bosch, Eric; Battle, Jessica D.; Groeneman, Ryan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• a: 4.1177 ± 0.0013 Å
• b: 13.502 ± 0.004 Å
• c: 14.151 ± 0.004 Å
• α: 78.864 ± 0.012°
• β: 83.719 ± 0.012°
• γ: 87.935 ± 0.012°
• Cell volume: 767.2 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes