Information card for entry 2242879

Structure parameters

• Chemical name: 2,2'-Dithiodibenzoic acid‒2-chlorobenzoic acid‒<i>N</i>,<i>N</i>-dimethylformamide (1/1/1)
• Formula: C24 H22 Cl N O7 S2
• Calculated formula: C24 H22 Cl N O7 S2
• SMILES: S(Sc1ccccc1C(=O)O)c1c(C(=O)O)cccc1.Clc1c(C(=O)O)cccc1.O=CN(C)C
• Title of publication: A 1:1:1 co-crystal solvate comprising 2,2'-dithiodibenzoic acid, 2-chlorobenzoic acid and <i>N</i>,<i>N</i>-dimethylformamide: 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
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 475 - 481
• a: 7.7487 ± 0.0003 Å
• b: 7.8575 ± 0.0003 Å
• c: 21.4486 ± 0.0006 Å
• α: 86.136 ± 0.003°
• β: 88.693 ± 0.002°
• γ: 65.08 ± 0.004°
• Cell volume: 1181.61 ± 0.08 ų
• Cell temperature: 99.97 ± 0.15 K
• Ambient diffraction temperature: 99.97 ± 0.15 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: 0.0704
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes