Information card for entry 2312577

Structure parameters

• Chemical name: 4-(Dimethylamino)pyridine–1,2,4,5-tetrabromo-3,6-diiodobenzene (2/1)
• Formula: C20 H20 Br4 I2 N4
• Calculated formula: C20 H20 Br4 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: 8.3361 ± 0.0002 Å
• b: 9.3089 ± 0.0003 Å
• c: 9.8204 ± 0.0002 Å
• α: 102.484 ± 0.002°
• β: 108.399 ± 0.002°
• γ: 113.064 ± 0.002°
• Cell volume: 612.84 ± 0.04 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0393
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0305
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes