Information card for entry 7243319

Structure parameters

• Formula: C22 H24 Br2 F4 N4
• Calculated formula: C22 H24 Br2 F4 N4
• 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: 7.0459 ± 0.0003 Å
• b: 14.8959 ± 0.0006 Å
• c: 11.1802 ± 0.0005 Å
• α: 90°
• β: 102.71 ± 0.0015°
• γ: 90°
• Cell volume: 1144.66 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0569
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No