Information card for entry 7243314

Structure parameters

• Formula: C12 H8 Br2 F4 N2
• Calculated formula: C12 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: 4.8003 ± 0.0002 Å
• b: 6.6036 ± 0.0002 Å
• c: 10.9521 ± 0.0004 Å
• α: 83.796 ± 0.003°
• β: 84.121 ± 0.003°
• γ: 79.072 ± 0.003°
• Cell volume: 337.69 ± 0.02 ų
• Cell temperature: 106 ± 8 K
• Ambient diffraction temperature: 106 ± 8 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: 0.0329
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0432
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No