Information card for entry 7245161

Structure parameters

• Formula: C24 H22 I N O7 S2
• Calculated formula: C24 H22 I N O7 S2
• SMILES: Ic1ccc(C(=O)O)cc1.S(Sc1ccccc1C(=O)O)c1c(C(=O)O)cccc1.O=CN(C)C
• Title of publication: Structural systematics in the isomorphous binary co-crystal solvates comprising 2,2'-dithiodibenzoic acid, 4-halobenzoic acid and dimethylformamide (1:1:1), for halide = chloride, bromide and iodide
• Authors of publication: Tan, Sang Loon; Lo, Kong Mun; Tan, Yee Seng; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.454 ± 0.0001 Å
• b: 7.6771 ± 0.0001 Å
• c: 22.1343 ± 0.0002 Å
• α: 93.932 ± 0.001°
• β: 98.393 ± 0.001°
• γ: 97.715 ± 0.001°
• Cell volume: 1236.7 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0264
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No