Information card for entry 7243954

Structure parameters

• Formula: C16 H8 Cl5 I N4
• Calculated formula: C16 H8 Cl5 I N4
• Title of publication: Iodoperchlorobenzene acts as a dual halogen-bond donor to template a [2 + 2] cycloaddition reaction within an organic co-crystal
• Authors of publication: Shapiro, Nicole M.; Bosch, Eric; Unruh, Daniel K.; Krueger, Herman R.; Groeneman, Ryan H.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 47
• Pages of publication: 8265 - 8268
• a: 3.9144 ± 0.0001 Å
• b: 10.6909 ± 0.0001 Å
• c: 12.4925 ± 0.0002 Å
• α: 111.51 ± 0.001°
• β: 93.205 ± 0.001°
• γ: 91.807 ± 0.001°
• Cell volume: 484.858 ± 0.016 ų
• Cell temperature: 290 ± 0.1 K
• Ambient diffraction temperature: 290 ± 0.1 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: 0.0281
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No