Information card for entry 7251666

Structure parameters

• Formula: C20 H14 Cl4.37 I1.63 N2 O2
• Calculated formula: C20 H14 Cl4.3698 I1.6302 N2 O2
• Title of publication: Exploiting π-type halogen bonds as a means to achieve mixed cocrystals: crystallographic and computational evidence of a Cl•••π halogen bond in the organic solid state
• Authors of publication: Feld, Emmett; Bosch, Eric; Unruh, Daniel K.; Krueger, Herman R.; Groeneman, Ryan
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 5.0831 ± 0.001 Å
• b: 6.9377 ± 0.0011 Å
• c: 16.19 ± 0.005 Å
• α: 100.35 ± 0.009°
• β: 93.108 ± 0.014°
• γ: 96.628 ± 0.007°
• Cell volume: 556.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0149
• Residual factor for significantly intense reflections: 0.0144
• Weighted residual factors for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections included in the refinement: 0.0335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No