Information card for entry 2018744

Structure parameters

• Chemical name: 5,5'-Dibromo-2,2'-bis[4-(methylsulfanyl)phenyl]-4,4'-bipyridine
• Formula: C24 H18 Br2 N2 S2
• Calculated formula: C24 H18 Br2 N2 S2
• SMILES: CSc1ccc(cc1)c1ncc(c(c1)c1cc(ncc1Br)c1ccc(cc1)SC)Br
• Title of publication: Energetic analysis of the molecular packing of 5,5'-dibromo-2,2'-bis[4-(methylsulfanyl)phenyl]-4,4'-bipyridine: the role of π‒π and halogen interactions
• Authors of publication: Abboud, Mohamed; Mamane, Victor; Aubert, Emmanuel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 56 - 60
• a: 21.4175 ± 0.0002 Å
• b: 5.9779 ± 0.0001 Å
• c: 17.6539 ± 0.0002 Å
• α: 90°
• β: 106.648 ± 0.001°
• γ: 90°
• Cell volume: 2165.51 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes