Information card for entry 7245160

Structure parameters

• Formula: C24 H22 Cl N O7 S2
• Calculated formula: C24 H22 Cl N O7 S2
• SMILES: Clc1ccc(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: 7.473 ± 0.0001 Å
• b: 7.6103 ± 0.0002 Å
• c: 21.7932 ± 0.0004 Å
• α: 94.377 ± 0.002°
• β: 100.099 ± 0.002°
• γ: 97.933 ± 0.002°
• Cell volume: 1202.1 ± 0.04 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: 0.0306
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No