Information card for entry 2312578

Structure parameters

• Chemical name: 4-(Dimethylamino)pyridine–1-bromo-4-iodo-2,3,5,6-tetrafluorobenzene (2/1)
• Formula: C20 H20 Br F4 I N4
• Calculated formula: C20 H20 Br F4 I N4
• Title of publication: Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors.
• Authors of publication: Bosch, Eric; Bowling, Nathan P.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 9
• a: 7.3898 ± 0.0001 Å
• b: 16.212 ± 0.0002 Å
• c: 9.4236 ± 0.0001 Å
• α: 90°
• β: 106.304 ± 0.002°
• γ: 90°
• Cell volume: 1083.58 ± 0.03 ų
• Cell temperature: 100.01 ± 0.15 K
• Ambient diffraction temperature: 100.01 ± 0.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes