Information card for entry 7243335

Structure parameters

• Formula: C24 H12 F8 I2 N2
• Calculated formula: C24 H12 F8 I2 N2
• SMILES: Ic1c(F)c(F)c(c2c(F)c(F)c(I)c(F)c2F)c(F)c1F.n1c(cc(cc1)C)c1nccc(c1)C
• 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: 7.9933 ± 0.0007 Å
• b: 10.05 ± 0.001 Å
• c: 15.0745 ± 0.0014 Å
• α: 80.124 ± 0.003°
• β: 78.66 ± 0.003°
• γ: 83.953 ± 0.003°
• Cell volume: 1166.52 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0184
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0609
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No