Information card for entry 7243315

Structure parameters

• Formula: C18 H8 Br2 F8 N2
• Calculated formula: C18 H8 Br2 F8 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: 12.9213 ± 0.0006 Å
• b: 12.3927 ± 0.0006 Å
• c: 11.7294 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1878.23 ± 0.15 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No