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Information card for entry 4516327
Preview
| Coordinates | 4516327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H32 Cl N O10 |
|---|---|
| Calculated formula | C24 H32 Cl N O10 |
| SMILES | [Cl-].O=C(O)c1cc(O)cc(c1)C(=O)O.Oc1cc(cc(C(=O)O)c1)C(=O)O.[N+](CC)(CC)(CC)CC |
| Title of publication | Hydrogen Bond Hierarchy: Persistent Phenol···Chloride Hydrogen Bonds in the Presence of Carboxylic Acid Moieties |
| Authors of publication | Duggirala, Naga Kiran; Wood, Geoffrey P. F.; Fischer, Addison; Wojtas, Łukasz; Perry, Miranda L.; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 4341 |
| a | 9.9534 ± 0.001 Å |
| b | 10.7034 ± 0.0011 Å |
| c | 12.9836 ± 0.0013 Å |
| α | 81.478 ± 0.004° |
| β | 74.616 ± 0.003° |
| γ | 74.498 ± 0.003° |
| Cell volume | 1280.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516327.cif |
| 231253 | 2019-11-22 | cif/ Adding structures of 4516327 via cif-deposit CGI script. |
4516327.cif |
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Users of the data should acknowledge the original authors of the
structural data.