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Information card for entry 2242879
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| Coordinates | 2242879.cif |
|---|---|
| Structure factors | 2242879.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214379 (current) | 2019-03-27 | cif/ hkl/ Adding structures of 2242879 via cif-deposit CGI script. |
2242879.cif 2242879.hkl |
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Users of the data should acknowledge the original authors of the
structural data.