Information card for entry 7243309

Structure parameters

• Formula: C18 H12 Br2 F4 N2
• Calculated formula: C18 H12 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: 6.8796 ± 0.0006 Å
• b: 7.4209 ± 0.0006 Å
• c: 9.2086 ± 0.0008 Å
• α: 82.848 ± 0.003°
• β: 82.965 ± 0.003°
• γ: 75.554 ± 0.003°
• Cell volume: 449.67 ± 0.07 ų
• Cell temperature: 100 ± 2 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: 0.0294
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No