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Information card for entry 4130598
Preview
| Coordinates | 4130598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,3-dichloro benzoic acid |
|---|---|
| Formula | C7 H4 Cl2 O2 |
| Calculated formula | C7 H4 Cl2 O2 |
| SMILES | c1(c(c(ccc1)Cl)Cl)C(=O)O |
| Title of publication | Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons. |
| Authors of publication | Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 41 |
| Pages of publication | 13561 - 13567 |
| a | 14.781 ± 0.004 Å |
| b | 3.8619 ± 0.001 Å |
| c | 27.042 ± 0.007 Å |
| α | 90° |
| β | 101.453 ± 0.01° |
| γ | 90° |
| Cell volume | 1512.9 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130598.cif |
| 240998 | 2019-11-25 | cif/ Adding structures of 4130598 via cif-deposit CGI script. |
4130598.cif |
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Users of the data should acknowledge the original authors of the
structural data.