Information card for entry 2021414

Structure parameters

• Chemical name: 2,2'-Dithiodibenzoic acid‒benzoic acid (1/2)
• Formula: C28 H22 O8 S2
• Calculated formula: C28 H22 O8 S2
• SMILES: S(Sc1c(C(=O)O)cccc1)c1c(C(=O)O)cccc1.OC(=O)c1ccccc1.OC(=O)c1ccccc1
• Title of publication: A 1:2 co-crystal of 2,2′-dithiodibenzoic acid and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 1
• a: 8.2311 ± 0.0001 Å
• b: 13.322 ± 0.0002 Å
• c: 22.7038 ± 0.0003 Å
• α: 90°
• β: 95.864 ± 0.002°
• γ: 90°
• Cell volume: 2476.55 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes