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Information card for entry 1513593
Preview
| Coordinates | 1513593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-chlorobenzoic acid |
|---|---|
| Formula | C7 H5 Cl O2 |
| Calculated formula | C7 H5 Cl O2 |
| SMILES | Clc1ccc(C(=O)O)cc1 |
| Title of publication | Halogen bonds in some dihalogenated phenols: applications to crystal engineering |
| Authors of publication | Mukherjee, Arijit; Desiraju, Gautam R. |
| Journal of publication | IUCrJ |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | 49 - 60 |
| a | 3.8686 ± 0.0013 Å |
| b | 6.227 ± 0.002 Å |
| c | 14.243 ± 0.005 Å |
| α | 92.794 ± 0.007° |
| β | 95.149 ± 0.007° |
| γ | 91.493 ± 0.006° |
| Cell volume | 341.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513593.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513593.cif |
| 105075 | 2014-03-11 | cif/ hkl/ Adding structures of 1513577, 1513578, 1513579, 1513580, 1513581, 1513582, 1513583, 1513584, 1513585, 1513586, 1513587, 1513588, 1513589, 1513590, 1513591, 1513592, 1513593 via cif-deposit CGI script. |
1513593.cif |
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Users of the data should acknowledge the original authors of the
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