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Information card for entry 4516329
Preview
| Coordinates | 4516329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H36 Cl N O6 |
|---|---|
| Calculated formula | C26 H36 Cl N O6 |
| SMILES | [Cl-].OC(=O)/C=C/c1ccc(O)cc1.Oc1ccc(cc1)/C=C/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 | 8.5052 ± 0.0012 Å |
| b | 10.144 ± 0.0014 Å |
| c | 15.638 ± 0.002 Å |
| α | 83.028 ± 0.004° |
| β | 74.421 ± 0.005° |
| γ | 86.909 ± 0.005° |
| Cell volume | 1289.7 ± 0.3 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
4516329.cif |
| 231255 | 2019-11-22 | cif/ Adding structures of 4516329 via cif-deposit CGI script. |
4516329.cif |
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Users of the data should acknowledge the original authors of the
structural data.