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Information card for entry 1542849
Preview
| Coordinates | 1542849.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C12 H7 Cl5 N O |
|---|---|
| Calculated formula | C12 H7 Cl5 N O |
| SMILES | Clc1cc(N)cc(Cl)c1Cl.Clc1cc(O)cc(Cl)c1Cl |
| Title of publication | Aniline–phenol recognition: from solution through supramolecular synthons to cocrystals |
| Authors of publication | Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. |
| Journal of publication | IUCrJ |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | 228 - 239 |
| a | 7.0681 ± 0.0006 Å |
| b | 9.5008 ± 0.0008 Å |
| c | 11.4095 ± 0.0009 Å |
| α | 85.402 ± 0.006° |
| β | 83.071 ± 0.006° |
| γ | 71.211 ± 0.005° |
| Cell volume | 719.36 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1448 |
| Weighted residual factors for all reflections included in the refinement | 0.1496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542849.cif |
| 178187 | 2016-03-13 | cif/ Adding structures of 1542845, 1542846, 1542847, 1542848, 1542849, 1542850, 1542851, 1542852, 1542853, 1542854, 1542855, 1542856, 1542857, 1542858, 1542859 via cif-deposit CGI script. |
1542849.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.