Information card for entry 2201552

Structure parameters

• Chemical name: 2,2'-dithiodibenzoic acid‒4,4'-bipyridine (1/1)
• Formula: C24 H18 N2 O4 S2
• Calculated formula: C24 H18 N2 O4 S2
• SMILES: S(Sc1ccccc1C(=O)O)c1c(C(=O)O)cccc1.c1cc(ccn1)c1ccncc1
• Title of publication: A novel three-dimensional supramolecule of 2,2'-dithiodibenzoic acid‒4,4'-bipyridine (1/1)
• Authors of publication: Bi, Wenhua; Sun, Daofeng; Cao, Rong; Hong, Maochun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o837 - o839
• a: 9.2079 ± 0.0004 Å
• b: 13.2553 ± 0.0005 Å
• c: 17.8928 ± 0.0008 Å
• α: 90°
• β: 93.385 ± 0.001°
• γ: 90°
• Cell volume: 2180.07 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes