Information card for entry 7243331

Structure parameters

• Formula: C16 H8 Br2 F4 N2
• Calculated formula: C16 H8 Br2 F4 N2
• 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: 6.8925 ± 0.0009 Å
• b: 7.6625 ± 0.001 Å
• c: 8.623 ± 0.0012 Å
• α: 108.019 ± 0.005°
• β: 97.023 ± 0.005°
• γ: 109.558 ± 0.004°
• Cell volume: 394.92 ± 0.09 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 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: 0.0236
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No