Information card for entry 2312579

Structure parameters

• Chemical name: 4-(Dimethylamino)pyridine–1,2-dibromo-4,5-difluoro-3,6-diiodobenzene (2/1)
• Formula: C20 H20 Br2 F2 I2 N4
• Calculated formula: C20 H20 Br2 F2 I2 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: 9.6158 ± 0.0004 Å
• b: 9.7518 ± 0.0004 Å
• c: 14.8423 ± 0.0007 Å
• α: 74.473 ± 0.004°
• β: 85.82 ± 0.004°
• γ: 61.476 ± 0.004°
• Cell volume: 1175.73 ± 0.1 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0304
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes