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Information card for entry 7244040
Preview
| Coordinates | 7244040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H9 Cl2 N O2 |
|---|---|
| Calculated formula | C13 H9 Cl2 N O2 |
| SMILES | Clc1c(Nc2c(cccc2)C(=O)O)c(Cl)ccc1 |
| Title of publication | Polymorphism and cocrystal salt formation of 2-((2,6-dichlorophenyl)amino)benzoic acid, harvest of a second form of 2-((2,6-dimethylphenyl)amino)benzoic acid, and isomorphism between the two systems |
| Authors of publication | Zhoujin, Yunping; Li, Yuping; Zhang, Mingtao; Parkin, Sean; Guo, Ju; Li, Tonglei; Yu, Faquan; Long, Sihui |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 3 |
| Pages of publication | 681 - 690 |
| a | 12.4611 ± 0.0003 Å |
| b | 6.86735 ± 0.00012 Å |
| c | 15.5404 ± 0.0003 Å |
| α | 90° |
| β | 110.487 ± 0.002° |
| γ | 90° |
| Cell volume | 1245.75 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272638 (current) | 2022-02-04 | cif/ Updating files of 7244038, 7244039, 7244040, 7244041 Original log message: Adding full bibliography for 7244038--7244041.cif. |
7244040.cif |
| 271344 | 2021-12-12 | cif/ Adding structures of 7244038, 7244039, 7244040, 7244041 via cif-deposit CGI script. |
7244040.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.