Information card for entry 7250656

Structure parameters

• Formula: C20 H12 Cl4 I2 O4
• Calculated formula: C20 H12 Cl4 I2 O4
• Title of publication: Hierarchy and cooperativity between π-type halogen bonds and aromatic carboxylic acid dimers in co-crystal formation
• Authors of publication: Feld, Emmett H.; Bosch, Eric; Unruh, Daniel K.; Krueger, Herman R.; Groeneman, Ryan H.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 30
• Pages of publication: 5100 - 5103
• a: 5.4271 ± 0.0003 Å
• b: 6.512 ± 0.0004 Å
• c: 16.5542 ± 0.001 Å
• α: 99.824 ± 0.002°
• β: 94.165 ± 0.002°
• γ: 99.031 ± 0.002°
• Cell volume: 566.34 ± 0.06 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 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: 0.0255
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No