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Information card for entry 7225371
Preview
| Coordinates | 7225371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-Phenyl-p-phenylenediamine+diglycolic acid |
|---|---|
| Formula | C16 H18 N2 O5 |
| Calculated formula | C16 H18 N2 O5 |
| SMILES | c1(ccc(cc1)Nc1ccccc1)[NH3+].C(=O)(COCC(=O)O)[O-] |
| Title of publication | Supramolecular hair dyes: a new application of cocrystallization |
| Authors of publication | Delori, Amit; Urquhart, Andrew J.; Oswald, Iain D. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 28 |
| Pages of publication | 5360 |
| a | 17.9195 ± 0.0015 Å |
| b | 9.1323 ± 0.0008 Å |
| c | 18.7653 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3070.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0297 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0635 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225371.cif |
| 194155 | 2017-03-10 | cif/7 Fixing some Z values and formulae. |
7225371.cif |
| 185273 | 2016-08-07 | cif/ Updating files of 7225370, 7225371, 7225372, 7225373, 7225374 Original log message: Adding full bibliography for 7225370--7225374.cif. |
7225371.cif |
| 183161 | 2016-05-31 | cif/ Adding structures of 7225370, 7225371, 7225372, 7225373, 7225374 via cif-deposit CGI script. |
7225371.cif |
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Users of the data should acknowledge the original authors of the
structural data.