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Information card for entry 4130597
Preview
| Coordinates | 4130597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3,4-dichloro benzoic acid |
|---|---|
| Formula | C7 H4 Cl2 O2 |
| Calculated formula | C7 H4 Cl2 O2 |
| SMILES | Clc1cc(C(=O)O)ccc1Cl |
| 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 | 3.7527 ± 0.0007 Å |
| b | 6.2589 ± 0.0013 Å |
| c | 30.957 ± 0.006 Å |
| α | 90° |
| β | 90.871 ± 0.004° |
| γ | 90° |
| Cell volume | 727 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.1617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
4130597.cif |
| 240997 | 2019-11-25 | cif/ Adding structures of 4130597 via cif-deposit CGI script. |
4130597.cif |
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Users of the data should acknowledge the original authors of the
structural data.