Information card for entry 7243316

Structure parameters

• Formula: C22 H8 F8 I2 N2
• Calculated formula: C22 H8 F8 I2 N2
• SMILES: Ic1c(F)c(F)c(c(F)c1F)c1c(F)c(F)c(I)c(F)c1F.n1c(cccc1)c1ncccc1
• Title of publication: One dimensional halogen bond design: Br⋯N versus I⋯N with fluoroarenes
• Authors of publication: Peloquin, Andrew J.; McMillen, Colin D.; Pennington, William T.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 35
• Pages of publication: 6098 - 6106
• a: 7.7281 ± 0.0002 Å
• b: 7.6981 ± 0.0003 Å
• c: 36.2272 ± 0.0013 Å
• α: 90°
• β: 91.551 ± 0.001°
• γ: 90°
• Cell volume: 2154.43 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0299
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0663
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No